2-bromo-4-[(4-ethylcyclohexyl)methylamino]-3-fluorobenzoic acid

C16H21BrFNO2 — CID 107539901

IUPAC2-bromo-4-[(4-ethylcyclohexyl)methylamino]-3-fluorobenzoic acid
SMILESCCC1CCC(CNc2ccc(C(=O)O)c(Br)c2F)CC1
InChIInChI=1S/C16H21BrFNO2/c1-2-10-3-5-11(6-4-10)9-19-13-8-7-12(16(20)21)14(17)15(13)18/h7-8,10-11,19H,2-6,9H2,1H3,(H,20,21)
InChIKeyTVASNZUJZBFCSA-UHFFFAOYSA-N
MW358.25 g/mol
LogP4.91
Rot. Bonds5

About 2-bromo-4-[(4-ethylcyclohexyl)methylamino]-3-fluorobenzoic acid

2-bromo-4-[(4-ethylcyclohexyl)methylamino]-3-fluorobenzoic acid (PubChem CID 107539901) has the molecular formula C16H21BrFNO2 and a molecular weight of 358.25 g/mol. Its IUPAC name is 2-bromo-4-[(4-ethylcyclohexyl)methylamino]-3-fluorobenzoic acid.

Molecular Properties

Compound Name2-bromo-4-[(4-ethylcyclohexyl)methylamino]-3-fluorobenzoic acid
PubChem CID107539901
Molecular FormulaC16H21BrFNO2
Molecular Weight358.25 g/mol
Exact Mass357.07
IUPAC Name2-bromo-4-[(4-ethylcyclohexyl)methylamino]-3-fluorobenzoic acid
SMILESCCC1CCC(CNc2ccc(C(=O)O)c(Br)c2F)CC1
InChIInChI=1S/C16H21BrFNO2/c1-2-10-3-5-11(6-4-10)9-19-13-8-7-12(16(20)21)14(17)15(13)18/h7-8,10-11,19H,2-6,9H2,1H3,(H,20,21)
InChIKeyTVASNZUJZBFCSA-UHFFFAOYSA-N
XLogP4.91
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.25
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 2-bromo-4-[(4-ethylcyclohexyl)methylamino]-3-fluorobenzoic 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-bromo-3-fluoro-4-[(1-methylpyrrolidin-3-yl)methylamino]benzoic acid
CID 107539976
2-bromo-3-fluoro-4-(propylamino)benzoic acid
CID 107539907
2-bromo-4-[(1,4-dimethylpiperazin-2-yl)methylamino]-3-fluorobenzoic acid
CID 107540316
2-bromo-4-(cyclopropylamino)-3-fluorobenzoic acid
CID 107539912
2-bromo-3-fluoro-4-(2-methylpropylamino)benzoic acid
CID 107539913
2-bromo-3-fluoro-4-[2-(3-methylcyclohexyl)ethylamino]benzoic acid
CID 107540332
2-bromo-4-[(4-ethylcyclohexyl)amino]-3-fluorobenzenecarbothioamide
CID 107534819
2-bromo-4-(2-bromoprop-2-enylamino)-3-fluorobenzoic acid
CID 107540479
2-bromo-4-(2-cyclopropylethoxy)-3-fluorobenzoic acid
CID 106206412
2-bromo-3-fluoro-4-(2-methylsulfonylethylamino)benzoic acid
CID 107539900
2-bromo-3-fluoro-4-[(3-methylcyclopentyl)amino]benzoic acid
CID 107540532
2-bromo-3-fluoro-4-(3,3,3-trifluoropropylamino)benzoic acid
CID 107540282

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[(4-ethylcyclohexyl)methylamino]-3-fluorobenzoic acid?
The IUPAC name of 2-bromo-4-[(4-ethylcyclohexyl)methylamino]-3-fluorobenzoic acid (CID 107539901) is 2-bromo-4-[(4-ethylcyclohexyl)methylamino]-3-fluorobenzoic acid.
What is the SMILES notation for 2-bromo-4-[(4-ethylcyclohexyl)methylamino]-3-fluorobenzoic acid?
The canonical SMILES for 2-bromo-4-[(4-ethylcyclohexyl)methylamino]-3-fluorobenzoic acid is CCC1CCC(CNc2ccc(C(=O)O)c(Br)c2F)CC1.
What is the InChIKey of 2-bromo-4-[(4-ethylcyclohexyl)methylamino]-3-fluorobenzoic acid?
The InChIKey is TVASNZUJZBFCSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrFNO2/c1-2-10-3-5-11(6-4-10)9-19-13-8-7-12(16(20)21)14(17)15(13)18/h7-8,10-11,19H,2-6,9H2,1H3,(H,20,21).
What are the key properties of 2-bromo-4-[(4-ethylcyclohexyl)methylamino]-3-fluorobenzoic acid?
2-bromo-4-[(4-ethylcyclohexyl)methylamino]-3-fluorobenzoic acid has a molecular weight of 358.25 g/mol, XLogP of 4.91, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[(4-ethylcyclohexyl)methylamino]-3-fluorobenzoic acid is sourced from PubChem (CID 107539901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).