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[[3-(Trifluoromethyl)Benzoyl]Amino]Acetic Acid
CAS: 17794-48-8 | C10H8F3NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
17794-48-8
Molecular Formula:
C10H8F3NO3
Molecular Mass:
247.17 g/mol
Names and Synonyms:
[[3-(Trifluoromethyl)Benzoyl]Amino]Acetic Acid
Glycine, N-[3-(trifluoromethyl)benzoyl]-
Hippuric acid, m-(trifluoromethyl)-
N-[3-(Trifluoromethyl)benzoyl]glycine
m-Trifluoromethylhippuric acid
[[3-(Trifluoromethyl)benzoyl]amino]acetic acid
2-(3-(Trifluoromethyl)benzamido)aceticacid
2-(3-(Trifluoromethyl)benzamido)acetic acid
2-[[3-(Trifluoromethyl)benzoyl]amino]acetic acid
2-[[3-(Trifluoromethyl)phenyl]formamido]acetic acid
Identifiers:
SMILES:
O=C(O)CN=C(O)c1cccc(C(F)(F)F)c1
InChI:
InChI=1S/C10H8F3NO3/c11-10(12,13)7-3-1-2-6(4-7)9(17)14-5-8(15)16/h1-4H,5H2,(H,14,17)(H,15,16)
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 | 247.17 g/mol | CAS Common Chemistry |
| 247.17199999999997 g/mol | RDKit | |
| 247.045627776 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CNC(=O)C1=CC=CC(=C1)C(F)(F)F | CAS Common Chemistry |
| InChI | InChI=1S/C10H8F3NO3/c11-10(12,13)7-3-1-2-6(4-7)9(17)14-5-8(15)16/h1-4H,5H2,(H,14,17)(H,15,16) | CAS Common Chemistry |
| InChI Key | InChIKey=ZDGGJQMSELMHLK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | [[3-(Trifluoromethyl)benzoyl]amino]acetic acid | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 69.89 Ų | RDKit |
| LogP | 2.0946 | RDKit |
| Molar Refractivity | 53.11260000000001 | RDKit |
