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Molecule
3,5-Bis(Trifluoromethyl)Phenylalanine
CAS: 237076-69-6 · C11H9F6NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 237076-69-6
- Molecular Formula
- C11H9F6NO2
- Molecular Mass
- 301.19 g/mol
Identifiers
CAS Registry Number
237076-69-6
SMILES
NC(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)O
InChI Key
NMTMNIDBMOGRKI-UHFFFAOYSA-N
InChI
InChI=1S/C11H9F6NO2/c12-10(13,14)6-1-5(3-8(18)9(19)20)2-7(4-6)11(15,16)17/h1-2,4,8H,3,18H2,(H,19,20)
Names and Synonyms
- 3,5-Bis(Trifluoromethyl)Phenylalanine Systematic Name
- Phenylalanine, 3,5-bis(trifluoromethyl)- Synonym
- 3,5-Bis(trifluoromethyl)phenylalanine Synonym
- 2-Amino-3-(3,5-bis(trifluoromethyl)phenyl)propionic acid Synonym
- 2-Amino-3-[3,5-bis(trifluoromethyl)phenyl]propanoic acid Synonym
- 3,5-Bis(trifluoromethyl)-Dl-phenylalanine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 301.19 g/mol | CAS Common Chemistry |
| 301.186 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(N)CC=1C=C(C=C(C1)C(F)(F)F)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C11H9F6NO2/c12-10(13,14)6-1-5(3-8(18)9(19)20)2-7(4-6)11(15,16)17/h1-2,4,8H,3,18H2,(H,19,20) | CAS Common Chemistry |
| InChI Key | InChIKey=NMTMNIDBMOGRKI-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3,5-Bis(trifluoromethyl)phenylalanine | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 63.32000000000001 Ų | RDKit |
| 63.32 Ų | RDKit | |
| LogP | 2.6786000000000003 | RDKit |
| 2.6786 | RDKit | |
| Molar Refractivity | 55.7612 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3636 | RDKit |
| 0.36 | chempirical lib | |
| Exact Mass | 301.05374784799994 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| 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.
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MW = 301.19 g/mol. Edit any field — others recompute live.
