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Molecule
D-(-)-4-Fluorophenylglycine
CAS: 93939-74-3 · C8H8FNO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 93939-74-3
- Molecular Formula
- C8H8FNO2
- Molecular Mass
- 169.15 g/mol
Identifiers
CAS Registry Number
93939-74-3
SMILES
N[C@@H](C(=O)O)c1ccc(F)cc1
InChI Key
JKFYKCYQEWQPTM-SSDOTTSWSA-N
InChI
InChI=1S/C8H8FNO2/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,7H,10H2,(H,11,12)/t7-/m1/s1
Names and Synonyms
- D-(-)-4-Fluorophenylglycine Synonym
- Benzeneacetic acid, α-amino-4-fluoro-, (αR)- Synonym
- Benzeneacetic acid, α-amino-4-fluoro-, (R)- Synonym
- (αR)-α-Amino-4-fluorobenzeneacetic acid Synonym
- 4-Fluoro-D-α-phenylglycine Synonym
- D-(-)-4-Fluorophenylglycine Synonym
- (R)-4-Fluorophenylglycine Synonym
- (R)-2-Amino-2-(4-fluorophenyl)acetic acid Synonym
- D-4-Fluorophenylglycine Synonym
- (R)-2-Amino-2-(4-fluorophenyl)acetic acid Synonym
- (2R)-2-Azaniumyl-2-(4-fluorophenyl)acetate Synonym
- (2R)-2-Amino-2-(4-fluorophenyl)acetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 169.15 g/mol | CAS Common Chemistry |
| 169.15499999999997 g/mol | RDKit | |
| 169.155 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(N)C1=CC=C(F)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H8FNO2/c9-6-3-1-5(2-4-6)7(10)8(11)12/h1-4,7H,10H2,(H,11,12)/t7-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=JKFYKCYQEWQPTM-SSDOTTSWSA-N | CAS Common Chemistry |
| Name | D-(-)-4-Fluorophenylglycine | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 63.32000000000001 Ų | RDKit |
| 63.32 Ų | RDKit | |
| LogP | 0.9101000000000001 | RDKit |
| 0.9101 | RDKit | |
| Molar Refractivity | 40.96420000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 169.053906716 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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140
120
100
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 169.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H8FNO2.
