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

C9H8F3NO3 — CID 66511169

IUPAC4-[(1S)-1-amino-2,2,2-trifluoroethyl]-3-hydroxybenzoic acid
SMILESN[C@@H](c1ccc(C(=O)O)cc1O)C(F)(F)F
InChIInChI=1S/C9H8F3NO3/c10-9(11,12)7(13)5-2-1-4(8(15)16)3-6(5)14/h1-3,7,14H,13H2,(H,15,16)/t7-/m0/s1
InChIKeyRXNKIBPFOADLOG-ZETCQYMHSA-N
MW235.16 g/mol
LogP1.65
Rot. Bonds2

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

4-[(1S)-1-amino-2,2,2-trifluoroethyl]-3-hydroxybenzoic acid (PubChem CID 66511169) has the molecular formula C9H8F3NO3 and a molecular weight of 235.16 g/mol. Its IUPAC name is 4-[(1S)-1-amino-2,2,2-trifluoroethyl]-3-hydroxybenzoic acid.

Molecular Properties

Compound Name4-[(1S)-1-amino-2,2,2-trifluoroethyl]-3-hydroxybenzoic acid
PubChem CID66511169
Molecular FormulaC9H8F3NO3
Molecular Weight235.16 g/mol
Exact Mass235.05
IUPAC Name4-[(1S)-1-amino-2,2,2-trifluoroethyl]-3-hydroxybenzoic acid
SMILESN[C@@H](c1ccc(C(=O)O)cc1O)C(F)(F)F
InChIInChI=1S/C9H8F3NO3/c10-9(11,12)7(13)5-2-1-4(8(15)16)3-6(5)14/h1-3,7,14H,13H2,(H,15,16)/t7-/m0/s1
InChIKeyRXNKIBPFOADLOG-ZETCQYMHSA-N
XLogP1.65
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.16
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[(1S)-1-amino-2,2,2-trifluoroethyl]-3-hydroxybenzoic 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-[(1S)-1-amino-2,2,2-trifluoroethyl]-4-chlorobenzoic acid
CID 66511591
2-[(1S)-1-amino-2,2,2-trifluoroethyl]-5-fluorophenol
CID 66511072
4-(1-amino-2-hydroxyethyl)-3-hydroxybenzoic acid
CID 55273418
2-[(1S)-1-amino-2,2,2-trifluoroethyl]-5-iodophenol
CID 66512553
2-(1-amino-2,2,2-trifluoroethyl)-5-bromophenol
CID 77127813
4-[(1S)-1-aminoprop-2-enyl]-3-hydroxybenzoic acid
CID 130614743
2-[(1S)-1-amino-2,2,2-trifluoroethyl]-5-methylphenol;hydrochloride
CID 171250488
2-[(1R)-1-amino-2,2,2-trifluoroethyl]-5-methylphenol;hydrochloride
CID 171243758
2-[(1S)-1-amino-2,2,2-trifluoroethyl]phenol
CID 66510923
2-[(1R)-1-amino-2,2,2-trifluoroethyl]phenol
CID 55277980
2-[(1S)-1-amino-2,2,2-trifluoroethyl]-5-methoxyphenol
CID 66511004
4-(dimethoxymethyl)-3-hydroxybenzoic acid
CID 174492411

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-amino-2,2,2-trifluoroethyl]-3-hydroxybenzoic acid?
The IUPAC name of 4-[(1S)-1-amino-2,2,2-trifluoroethyl]-3-hydroxybenzoic acid (CID 66511169) is 4-[(1S)-1-amino-2,2,2-trifluoroethyl]-3-hydroxybenzoic acid.
What is the SMILES notation for 4-[(1S)-1-amino-2,2,2-trifluoroethyl]-3-hydroxybenzoic acid?
The canonical SMILES for 4-[(1S)-1-amino-2,2,2-trifluoroethyl]-3-hydroxybenzoic acid is N[C@@H](c1ccc(C(=O)O)cc1O)C(F)(F)F.
What is the InChIKey of 4-[(1S)-1-amino-2,2,2-trifluoroethyl]-3-hydroxybenzoic acid?
The InChIKey is RXNKIBPFOADLOG-ZETCQYMHSA-N. The full InChI is InChI=1S/C9H8F3NO3/c10-9(11,12)7(13)5-2-1-4(8(15)16)3-6(5)14/h1-3,7,14H,13H2,(H,15,16)/t7-/m0/s1.
What are the key properties of 4-[(1S)-1-amino-2,2,2-trifluoroethyl]-3-hydroxybenzoic acid?
4-[(1S)-1-amino-2,2,2-trifluoroethyl]-3-hydroxybenzoic acid has a molecular weight of 235.16 g/mol, XLogP of 1.65, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-amino-2,2,2-trifluoroethyl]-3-hydroxybenzoic acid is sourced from PubChem (CID 66511169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).