3-(2-amino-1,1-difluoroethyl)benzoic acid

C9H9F2NO2 — CID 154878474

IUPAC3-(2-amino-1,1-difluoroethyl)benzoic acid
SMILESNCC(F)(F)c1cccc(C(=O)O)c1
InChIInChI=1S/C9H9F2NO2/c10-9(11,5-12)7-3-1-2-6(4-7)8(13)14/h1-4H,5,12H2,(H,13,14)
InChIKeyLUXWHYRBNKPKNE-UHFFFAOYSA-N
MW201.17 g/mol
LogP1.44
Rot. Bonds3

About 3-(2-amino-1,1-difluoroethyl)benzoic acid

3-(2-amino-1,1-difluoroethyl)benzoic acid (PubChem CID 154878474) has the molecular formula C9H9F2NO2 and a molecular weight of 201.17 g/mol. Its IUPAC name is 3-(2-amino-1,1-difluoroethyl)benzoic acid.

Molecular Properties

Compound Name3-(2-amino-1,1-difluoroethyl)benzoic acid
PubChem CID154878474
Molecular FormulaC9H9F2NO2
Molecular Weight201.17 g/mol
Exact Mass201.06
IUPAC Name3-(2-amino-1,1-difluoroethyl)benzoic acid
SMILESNCC(F)(F)c1cccc(C(=O)O)c1
InChIInChI=1S/C9H9F2NO2/c10-9(11,5-12)7-3-1-2-6(4-7)8(13)14/h1-4H,5,12H2,(H,13,14)
InChIKeyLUXWHYRBNKPKNE-UHFFFAOYSA-N
XLogP1.44
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.17
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 3-(2-amino-1,1-difluoroethyl)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

Related Compounds

CID 175726263
CID 175726263
3-(2-carboxypropan-2-yl)benzoic acid
CID 19965411
3-(1,1-difluoro-2-methylpropyl)benzoic acid
CID 83855998
1-[3-(1,1,2-trifluoroethyl)phenyl]ethanone
CID 70664342
CID 159629695
CID 159629695
3-[2-(3-carboxyphenyl)-1,2-dihydroxy-1,2-diphenylethyl]benzoic acid
CID 102138997
3-[(4-bromophenyl)-difluoromethyl]benzoic acid
CID 116839938
benzene-1,3-dicarboxylic acid;titanium
CID 87166459
benzene-1,3-dicarboxylic acid;rhodium
CID 158643535
CID 139146863
CID 139146863
benzene-1,3-dicarboxylic acid;phosphane
CID 87088729
3,3-difluoro-3-(3-fluorophenyl)propanoic acid
CID 84672023

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-1,1-difluoroethyl)benzoic acid?
The IUPAC name of 3-(2-amino-1,1-difluoroethyl)benzoic acid (CID 154878474) is 3-(2-amino-1,1-difluoroethyl)benzoic acid.
What is the SMILES notation for 3-(2-amino-1,1-difluoroethyl)benzoic acid?
The canonical SMILES for 3-(2-amino-1,1-difluoroethyl)benzoic acid is NCC(F)(F)c1cccc(C(=O)O)c1.
What is the InChIKey of 3-(2-amino-1,1-difluoroethyl)benzoic acid?
The InChIKey is LUXWHYRBNKPKNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F2NO2/c10-9(11,5-12)7-3-1-2-6(4-7)8(13)14/h1-4H,5,12H2,(H,13,14).
What are the key properties of 3-(2-amino-1,1-difluoroethyl)benzoic acid?
3-(2-amino-1,1-difluoroethyl)benzoic acid has a molecular weight of 201.17 g/mol, XLogP of 1.44, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-1,1-difluoroethyl)benzoic acid is sourced from PubChem (CID 154878474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).