3-[(1S)-1-amino-2,2,2-trifluoroethyl]-2-hydroxy-4-nitrobenzoic acid

C9H7F3N2O5 — CID 66511932

IUPAC3-[(1S)-1-amino-2,2,2-trifluoroethyl]-2-hydroxy-4-nitrobenzoic acid
SMILESN[C@@H](c1c([N+](=O)[O-])ccc(C(=O)O)c1O)C(F)(F)F
InChIInChI=1S/C9H7F3N2O5/c10-9(11,12)7(13)5-4(14(18)19)2-1-3(6(5)15)8(16)17/h1-2,7,15H,13H2,(H,16,17)/t7-/m0/s1
InChIKeyFGKNAJFWYYRWFX-ZETCQYMHSA-N
MW280.16 g/mol
LogP1.56
Rot. Bonds3

About 3-[(1S)-1-amino-2,2,2-trifluoroethyl]-2-hydroxy-4-nitrobenzoic acid

3-[(1S)-1-amino-2,2,2-trifluoroethyl]-2-hydroxy-4-nitrobenzoic acid (PubChem CID 66511932) has the molecular formula C9H7F3N2O5 and a molecular weight of 280.16 g/mol. Its IUPAC name is 3-[(1S)-1-amino-2,2,2-trifluoroethyl]-2-hydroxy-4-nitrobenzoic acid.

Molecular Properties

Compound Name3-[(1S)-1-amino-2,2,2-trifluoroethyl]-2-hydroxy-4-nitrobenzoic acid
PubChem CID66511932
Molecular FormulaC9H7F3N2O5
Molecular Weight280.16 g/mol
Exact Mass280.03
IUPAC Name3-[(1S)-1-amino-2,2,2-trifluoroethyl]-2-hydroxy-4-nitrobenzoic acid
SMILESN[C@@H](c1c([N+](=O)[O-])ccc(C(=O)O)c1O)C(F)(F)F
InChIInChI=1S/C9H7F3N2O5/c10-9(11,12)7(13)5-4(14(18)19)2-1-3(6(5)15)8(16)17/h1-2,7,15H,13H2,(H,16,17)/t7-/m0/s1
InChIKeyFGKNAJFWYYRWFX-ZETCQYMHSA-N
XLogP1.56
TPSA126.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.16
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-[(1S)-1-amino-2,2,2-trifluoroethyl]-2-hydroxy-4-nitrobenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[(1R)-1-amino-2,2,2-trifluoroethyl]-2-hydroxy-4-nitrobenzonitrile
CID 66511895
2-nitro-4-(trifluoromethyl)benzoic acid
CID 642096
ethyl (3S)-3-amino-2,2-difluoro-3-(2-hydroxy-3-methyl-6-nitrophenyl)propanoate
CID 171258637
2-[(1R)-1-amino-2,2-difluoro-3-hydroxypropyl]-6-methyl-3-nitrophenol;hydrochloride
CID 171255326
4-(4-carboxy-3-nitrophenyl)-2-nitrobenzoic acid
CID 18966829
4-[(1R)-1-amino-2-hydroxyethyl]-2-nitrobenzoic acid
CID 66514959
4-[(1S)-1-amino-2,2,2-trifluoroethyl]-2-nitrophenol
CID 66511298
2-[(1R)-1-amino-2,2-dimethylpropyl]-6-chloro-3-nitrophenol;hydrochloride
CID 171258788
2-[3-[(1R)-1-amino-2,2,2-trifluoroethyl]-4-hydroxy-5-nitrophenyl]acetic acid
CID 66512196
2-[(1R)-1-amino-2,2,2-trifluoroethyl]-4-fluoro-6-nitrophenol
CID 66511647
2-fluoro-3,4-dinitrobenzoic acid
CID 22925593
(1S)-2,2,2-trifluoro-1-(5-fluoro-2-nitrophenyl)ethanamine
CID 66510268

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-amino-2,2,2-trifluoroethyl]-2-hydroxy-4-nitrobenzoic acid?
The IUPAC name of 3-[(1S)-1-amino-2,2,2-trifluoroethyl]-2-hydroxy-4-nitrobenzoic acid (CID 66511932) is 3-[(1S)-1-amino-2,2,2-trifluoroethyl]-2-hydroxy-4-nitrobenzoic acid.
What is the SMILES notation for 3-[(1S)-1-amino-2,2,2-trifluoroethyl]-2-hydroxy-4-nitrobenzoic acid?
The canonical SMILES for 3-[(1S)-1-amino-2,2,2-trifluoroethyl]-2-hydroxy-4-nitrobenzoic acid is N[C@@H](c1c([N+](=O)[O-])ccc(C(=O)O)c1O)C(F)(F)F.
What is the InChIKey of 3-[(1S)-1-amino-2,2,2-trifluoroethyl]-2-hydroxy-4-nitrobenzoic acid?
The InChIKey is FGKNAJFWYYRWFX-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H7F3N2O5/c10-9(11,12)7(13)5-4(14(18)19)2-1-3(6(5)15)8(16)17/h1-2,7,15H,13H2,(H,16,17)/t7-/m0/s1.
What are the key properties of 3-[(1S)-1-amino-2,2,2-trifluoroethyl]-2-hydroxy-4-nitrobenzoic acid?
3-[(1S)-1-amino-2,2,2-trifluoroethyl]-2-hydroxy-4-nitrobenzoic acid has a molecular weight of 280.16 g/mol, XLogP of 1.56, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-amino-2,2,2-trifluoroethyl]-2-hydroxy-4-nitrobenzoic acid is sourced from PubChem (CID 66511932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).