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Molecule
3,5-Difluoro-L-Phenylalanine
CAS: 31105-91-6 · C9H9F2NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 31105-91-6
- Molecular Formula
- C9H9F2NO2
- Molecular Mass
- 201.17 g/mol
Identifiers
CAS Registry Number
31105-91-6
SMILES
N[C@@H](Cc1cc(F)cc(F)c1)C(=O)O
InChI Key
QFGMPXZFCIHYIR-QMMMGPOBSA-N
InChI
InChI=1S/C9H9F2NO2/c10-6-1-5(2-7(11)4-6)3-8(12)9(13)14/h1-2,4,8H,3,12H2,(H,13,14)/t8-/m0/s1
Names and Synonyms
- 3,5-Difluoro-L-Phenylalanine Synonym
- L-Phenylalanine, 3,5-difluoro- Synonym
- Alanine, 3-(3,5-difluorophenyl)-, L- Synonym
- 3,5-Difluoro-L-phenylalanine Synonym
- (S)-3,5-Difluorophenylalanine Synonym
- (2S)-Amino-3-(3,5-difluorophenyl)propionic acid Synonym
- (S)-2-Amino-3-(3,5-difluorophenyl)propanoicacid Synonym
- (2S)-2-Azaniumyl-3-(3,5-difluorophenyl)propanoate Synonym
- (2S)-2-Amino-3-(3,5-difluorophenyl)propanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 201.17 g/mol | CAS Common Chemistry |
| 201.17199999999997 g/mol | RDKit | |
| 201.172 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(N)CC=1C=C(F)C=C(F)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H9F2NO2/c10-6-1-5(2-7(11)4-6)3-8(12)9(13)14/h1-2,4,8H,3,12H2,(H,13,14)/t8-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=QFGMPXZFCIHYIR-QMMMGPOBSA-N | CAS Common Chemistry |
| Name | 3,5-Difluoro-L-phenylalanine | CAS Common Chemistry |
| Heavy Atom Count | 14 | 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 | 0.9192 | RDKit |
| Molar Refractivity | 45.673200000000016 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 201.060134968 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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 = 201.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H9F2NO2.
