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3,5-Difluoro-L-Phenylalanine
CAS: 31105-91-6 | C9H9F2NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
31105-91-6
Molecular Formula:
C9H9F2NO2
Molecular Mass:
201.17 g/mol
Names and Synonyms:
3,5-Difluoro-L-Phenylalanine
L-Phenylalanine, 3,5-difluoro-
Alanine, 3-(3,5-difluorophenyl)-, L-
3,5-Difluoro-L-phenylalanine
(S)-3,5-Difluorophenylalanine
(2S)-Amino-3-(3,5-difluorophenyl)propionic acid
(S)-2-Amino-3-(3,5-difluorophenyl)propanoicacid
(2S)-2-Azaniumyl-3-(3,5-difluorophenyl)propanoate
(2S)-2-Amino-3-(3,5-difluorophenyl)propanoic acid
Identifiers:
SMILES:
N[C@@H](Cc1cc(F)cc(F)c1)C(=O)O
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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 201.17 g/mol | CAS Common Chemistry |
| 201.17199999999997 g/mol | RDKit | |
| 201.060134968 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 |
| LogP | 0.9192 | RDKit |
| Molar Refractivity | 45.673200000000016 | RDKit |
