2-bromo-3-fluoro-4-[2-(3-methylcyclohexyl)ethylamino]benzoic acid

C16H21BrFNO2 — CID 107540332

IUPAC2-bromo-3-fluoro-4-[2-(3-methylcyclohexyl)ethylamino]benzoic acid
SMILESCC1CCCC(CCNc2ccc(C(=O)O)c(Br)c2F)C1
InChIInChI=1S/C16H21BrFNO2/c1-10-3-2-4-11(9-10)7-8-19-13-6-5-12(16(20)21)14(17)15(13)18/h5-6,10-11,19H,2-4,7-9H2,1H3,(H,20,21)
InChIKeyXYHOZRULWJAYGF-UHFFFAOYSA-N
MW358.25 g/mol
LogP4.91
Rot. Bonds5

About 2-bromo-3-fluoro-4-[2-(3-methylcyclohexyl)ethylamino]benzoic acid

2-bromo-3-fluoro-4-[2-(3-methylcyclohexyl)ethylamino]benzoic acid (PubChem CID 107540332) has the molecular formula C16H21BrFNO2 and a molecular weight of 358.25 g/mol. Its IUPAC name is 2-bromo-3-fluoro-4-[2-(3-methylcyclohexyl)ethylamino]benzoic acid.

Molecular Properties

Compound Name2-bromo-3-fluoro-4-[2-(3-methylcyclohexyl)ethylamino]benzoic acid
PubChem CID107540332
Molecular FormulaC16H21BrFNO2
Molecular Weight358.25 g/mol
Exact Mass357.07
IUPAC Name2-bromo-3-fluoro-4-[2-(3-methylcyclohexyl)ethylamino]benzoic acid
SMILESCC1CCCC(CCNc2ccc(C(=O)O)c(Br)c2F)C1
InChIInChI=1S/C16H21BrFNO2/c1-10-3-2-4-11(9-10)7-8-19-13-6-5-12(16(20)21)14(17)15(13)18/h5-6,10-11,19H,2-4,7-9H2,1H3,(H,20,21)
InChIKeyXYHOZRULWJAYGF-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

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Related Compounds

3-fluoro-2-[2-(3-methylcyclohexyl)ethylamino]pyridine-4-carboxylic acid
CID 105382378
2-amino-3-fluoro-6-[2-(3-methylcyclohexyl)ethylamino]benzoic acid
CID 83205945
2-bromo-3-fluoro-4-[(3-methylcyclopentyl)amino]benzoic acid
CID 107540532
2-bromo-3-fluoro-4-(propylamino)benzoic acid
CID 107539907
2-bromo-4-[(4-ethylcyclohexyl)methylamino]-3-fluorobenzoic acid
CID 107539901
2-bromo-3-fluoro-4-[(1-methylpyrrolidin-3-yl)methylamino]benzoic acid
CID 107539976
2-bromo-3-fluoro-4-(2-methylsulfonylethylamino)benzoic acid
CID 107539900
2-bromo-3-fluoro-4-(3,3,3-trifluoropropylamino)benzoic acid
CID 107540282
4-methyl-2-[2-(3-methylcyclohexyl)ethylamino]pyrimidine-5-carboxylic acid
CID 83181984
4-[2-(3-methylcyclohexyl)ethylamino]pyridine-3-carboxamide
CID 133471325
5-chloro-2-[2-(3-methylcyclohexyl)ethylamino]pyridine-4-carboxylic acid
CID 114919693
2-bromo-4-(cyclopropylamino)-3-fluorobenzoic acid
CID 107539912

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-fluoro-4-[2-(3-methylcyclohexyl)ethylamino]benzoic acid?
The IUPAC name of 2-bromo-3-fluoro-4-[2-(3-methylcyclohexyl)ethylamino]benzoic acid (CID 107540332) is 2-bromo-3-fluoro-4-[2-(3-methylcyclohexyl)ethylamino]benzoic acid.
What is the SMILES notation for 2-bromo-3-fluoro-4-[2-(3-methylcyclohexyl)ethylamino]benzoic acid?
The canonical SMILES for 2-bromo-3-fluoro-4-[2-(3-methylcyclohexyl)ethylamino]benzoic acid is CC1CCCC(CCNc2ccc(C(=O)O)c(Br)c2F)C1.
What is the InChIKey of 2-bromo-3-fluoro-4-[2-(3-methylcyclohexyl)ethylamino]benzoic acid?
The InChIKey is XYHOZRULWJAYGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrFNO2/c1-10-3-2-4-11(9-10)7-8-19-13-6-5-12(16(20)21)14(17)15(13)18/h5-6,10-11,19H,2-4,7-9H2,1H3,(H,20,21).
What are the key properties of 2-bromo-3-fluoro-4-[2-(3-methylcyclohexyl)ethylamino]benzoic acid?
2-bromo-3-fluoro-4-[2-(3-methylcyclohexyl)ethylamino]benzoic 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-3-fluoro-4-[2-(3-methylcyclohexyl)ethylamino]benzoic acid is sourced from PubChem (CID 107540332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).