2-amino-6-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]benzoic acid

C12H15F3N2O3 — CID 107478837

IUPAC2-amino-6-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]benzoic acid
SMILESNc1cccc(CN(CCO)CC(F)(F)F)c1C(=O)O
InChIInChI=1S/C12H15F3N2O3/c13-12(14,15)7-17(4-5-18)6-8-2-1-3-9(16)10(8)11(19)20/h1-3,18H,4-7,16H2,(H,19,20)
InChIKeyJVRKYKPVJZYYRZ-UHFFFAOYSA-N
MW292.26 g/mol
LogP1.32
Rot. Bonds6

About 2-amino-6-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]benzoic acid

2-amino-6-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]benzoic acid (PubChem CID 107478837) has the molecular formula C12H15F3N2O3 and a molecular weight of 292.26 g/mol. Its IUPAC name is 2-amino-6-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name2-amino-6-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]benzoic acid
PubChem CID107478837
Molecular FormulaC12H15F3N2O3
Molecular Weight292.26 g/mol
Exact Mass292.10
IUPAC Name2-amino-6-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]benzoic acid
SMILESNc1cccc(CN(CCO)CC(F)(F)F)c1C(=O)O
InChIInChI=1S/C12H15F3N2O3/c13-12(14,15)7-17(4-5-18)6-8-2-1-3-9(16)10(8)11(19)20/h1-3,18H,4-7,16H2,(H,19,20)
InChIKeyJVRKYKPVJZYYRZ-UHFFFAOYSA-N
XLogP1.32
TPSA86.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.26
LogP ≤ 51.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 2-amino-6-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]benzoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]benzoic acid?
The IUPAC name of 2-amino-6-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]benzoic acid (CID 107478837) is 2-amino-6-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]benzoic acid.
What is the SMILES notation for 2-amino-6-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]benzoic acid?
The canonical SMILES for 2-amino-6-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]benzoic acid is Nc1cccc(CN(CCO)CC(F)(F)F)c1C(=O)O.
What is the InChIKey of 2-amino-6-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]benzoic acid?
The InChIKey is JVRKYKPVJZYYRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O3/c13-12(14,15)7-17(4-5-18)6-8-2-1-3-9(16)10(8)11(19)20/h1-3,18H,4-7,16H2,(H,19,20).
What are the key properties of 2-amino-6-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]benzoic acid?
2-amino-6-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]benzoic acid has a molecular weight of 292.26 g/mol, XLogP of 1.32, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-6-[[2-hydroxyethyl(2,2,2-trifluoroethyl)amino]methyl]benzoic acid is sourced from PubChem (CID 107478837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).