4-[(2-aminocyclohexyl)amino]-2,3-difluorobenzoic acid

C13H16F2N2O2 — CID 79841267

IUPAC4-[(2-aminocyclohexyl)amino]-2,3-difluorobenzoic acid
SMILESNC1CCCCC1Nc1ccc(C(=O)O)c(F)c1F
InChIInChI=1S/C13H16F2N2O2/c14-11-7(13(18)19)5-6-10(12(11)15)17-9-4-2-1-3-8(9)16/h5-6,8-9,17H,1-4,16H2,(H,18,19)
InChIKeyXINVRAMINFGYSK-UHFFFAOYSA-N
MW270.28 g/mol
LogP2.34
Rot. Bonds3

About 4-[(2-aminocyclohexyl)amino]-2,3-difluorobenzoic acid

4-[(2-aminocyclohexyl)amino]-2,3-difluorobenzoic acid (PubChem CID 79841267) has the molecular formula C13H16F2N2O2 and a molecular weight of 270.28 g/mol. Its IUPAC name is 4-[(2-aminocyclohexyl)amino]-2,3-difluorobenzoic acid.

Molecular Properties

Compound Name4-[(2-aminocyclohexyl)amino]-2,3-difluorobenzoic acid
PubChem CID79841267
Molecular FormulaC13H16F2N2O2
Molecular Weight270.28 g/mol
Exact Mass270.12
IUPAC Name4-[(2-aminocyclohexyl)amino]-2,3-difluorobenzoic acid
SMILESNC1CCCCC1Nc1ccc(C(=O)O)c(F)c1F
InChIInChI=1S/C13H16F2N2O2/c14-11-7(13(18)19)5-6-10(12(11)15)17-9-4-2-1-3-8(9)16/h5-6,8-9,17H,1-4,16H2,(H,18,19)
InChIKeyXINVRAMINFGYSK-UHFFFAOYSA-N
XLogP2.34
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 52.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 4-[(2-aminocyclohexyl)amino]-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-[(2-hydroxycyclohexyl)amino]benzoic acid
CID 79837144
2,3-difluoro-4-[[2-(hydroxymethyl)cyclohexyl]methylamino]benzoic acid
CID 79835103
2,3-difluoro-4-(pyrrolidin-3-ylamino)benzoic acid
CID 79840405
4-[(2-aminocyclohexyl)amino]benzoic acid
CID 62230691
4-(2-cyclopentyloxyethylamino)-2,3-difluorobenzoic acid
CID 79840391
4-(1-cyclohexylethylamino)-2,3-difluorobenzoic acid
CID 79837521
2-[[(1R,2R)-2-aminocyclohexyl]amino]-5-chlorobenzamide
CID 102738776
4-[(2-aminocyclopentyl)amino]-3-fluorobenzamide
CID 55169514
2,3-difluoro-4-[(1-methylpyrrolidin-3-yl)amino]benzoic acid
CID 79837986
4-(dicyclopropylmethylamino)-2,3-difluorobenzoic acid
CID 79837425
2-N-(2,3,4-trimethylphenyl)cyclohexane-1,2-diamine
CID 115117840
methyl 2,3-difluoro-4-[(2-methoxycyclopentyl)amino]benzoate
CID 79837709

Frequently Asked Questions

What is the IUPAC name of 4-[(2-aminocyclohexyl)amino]-2,3-difluorobenzoic acid?
The IUPAC name of 4-[(2-aminocyclohexyl)amino]-2,3-difluorobenzoic acid (CID 79841267) is 4-[(2-aminocyclohexyl)amino]-2,3-difluorobenzoic acid.
What is the SMILES notation for 4-[(2-aminocyclohexyl)amino]-2,3-difluorobenzoic acid?
The canonical SMILES for 4-[(2-aminocyclohexyl)amino]-2,3-difluorobenzoic acid is NC1CCCCC1Nc1ccc(C(=O)O)c(F)c1F.
What is the InChIKey of 4-[(2-aminocyclohexyl)amino]-2,3-difluorobenzoic acid?
The InChIKey is XINVRAMINFGYSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N2O2/c14-11-7(13(18)19)5-6-10(12(11)15)17-9-4-2-1-3-8(9)16/h5-6,8-9,17H,1-4,16H2,(H,18,19).
What are the key properties of 4-[(2-aminocyclohexyl)amino]-2,3-difluorobenzoic acid?
4-[(2-aminocyclohexyl)amino]-2,3-difluorobenzoic acid has a molecular weight of 270.28 g/mol, XLogP of 2.34, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-aminocyclohexyl)amino]-2,3-difluorobenzoic acid is sourced from PubChem (CID 79841267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).