4-[2-(azepan-1-yl)ethylamino]-2,3-difluorobenzoic acid

C15H20F2N2O2 — CID 79834671

IUPAC4-[2-(azepan-1-yl)ethylamino]-2,3-difluorobenzoic acid
SMILESO=C(O)c1ccc(NCCN2CCCCCC2)c(F)c1F
InChIInChI=1S/C15H20F2N2O2/c16-13-11(15(20)21)5-6-12(14(13)17)18-7-10-19-8-3-1-2-4-9-19/h5-6,18H,1-4,7-10H2,(H,20,21)
InChIKeyLQOUBIGRRRFJAP-UHFFFAOYSA-N
MW298.33 g/mol
LogP2.95
Rot. Bonds5

About 4-[2-(azepan-1-yl)ethylamino]-2,3-difluorobenzoic acid

4-[2-(azepan-1-yl)ethylamino]-2,3-difluorobenzoic acid (PubChem CID 79834671) has the molecular formula C15H20F2N2O2 and a molecular weight of 298.33 g/mol. Its IUPAC name is 4-[2-(azepan-1-yl)ethylamino]-2,3-difluorobenzoic acid.

Molecular Properties

Compound Name4-[2-(azepan-1-yl)ethylamino]-2,3-difluorobenzoic acid
PubChem CID79834671
Molecular FormulaC15H20F2N2O2
Molecular Weight298.33 g/mol
Exact Mass298.15
IUPAC Name4-[2-(azepan-1-yl)ethylamino]-2,3-difluorobenzoic acid
SMILESO=C(O)c1ccc(NCCN2CCCCCC2)c(F)c1F
InChIInChI=1S/C15H20F2N2O2/c16-13-11(15(20)21)5-6-12(14(13)17)18-7-10-19-8-3-1-2-4-9-19/h5-6,18H,1-4,7-10H2,(H,20,21)
InChIKeyLQOUBIGRRRFJAP-UHFFFAOYSA-N
XLogP2.95
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.33
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[2-(azepan-1-yl)ethylamino]-2,3-difluorobenzoic 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

2,3-difluoro-4-(3-morpholin-4-ylpropylamino)benzoic acid
CID 79834479
2-bromo-3-fluoro-4-(2-morpholin-4-ylethylamino)benzoic acid
CID 107539944
4-(2-cyclopentyloxyethylamino)-2,3-difluorobenzoic acid
CID 79840391
2-amino-3-(2-piperidin-1-ylethylamino)benzoic acid
CID 115545405
4-[2-(cyclohexen-1-yl)ethylamino]-2,3-difluorobenzoic acid
CID 79838078
4-[(3-amino-3-oxopropyl)amino]-2,3-difluorobenzoic acid
CID 79837698
2,3-difluoro-4-(2-methoxyethylamino)benzoic acid
CID 79837878
2-methyl-4-(2-pyrrolidin-1-ylethylamino)benzoic acid
CID 81282265
2,3-difluoro-4-(2-morpholin-4-ylethylamino)benzenecarbothioamide
CID 107934440
2,3-difluoro-4-[2-(1-methylpyrazol-4-yl)ethylamino]benzoic acid
CID 80688629
4-[2-[cyclopentyl(methyl)amino]ethylamino]-2,3-difluorobenzoic acid
CID 79834906
2,3-difluoro-4-[2-(trifluoromethylsulfanyl)ethylamino]benzoic acid
CID 106431100

Frequently Asked Questions

What is the IUPAC name of 4-[2-(azepan-1-yl)ethylamino]-2,3-difluorobenzoic acid?
The IUPAC name of 4-[2-(azepan-1-yl)ethylamino]-2,3-difluorobenzoic acid (CID 79834671) is 4-[2-(azepan-1-yl)ethylamino]-2,3-difluorobenzoic acid.
What is the SMILES notation for 4-[2-(azepan-1-yl)ethylamino]-2,3-difluorobenzoic acid?
The canonical SMILES for 4-[2-(azepan-1-yl)ethylamino]-2,3-difluorobenzoic acid is O=C(O)c1ccc(NCCN2CCCCCC2)c(F)c1F.
What is the InChIKey of 4-[2-(azepan-1-yl)ethylamino]-2,3-difluorobenzoic acid?
The InChIKey is LQOUBIGRRRFJAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F2N2O2/c16-13-11(15(20)21)5-6-12(14(13)17)18-7-10-19-8-3-1-2-4-9-19/h5-6,18H,1-4,7-10H2,(H,20,21).
What are the key properties of 4-[2-(azepan-1-yl)ethylamino]-2,3-difluorobenzoic acid?
4-[2-(azepan-1-yl)ethylamino]-2,3-difluorobenzoic acid has a molecular weight of 298.33 g/mol, XLogP of 2.95, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(azepan-1-yl)ethylamino]-2,3-difluorobenzoic acid is sourced from PubChem (CID 79834671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).