2-bromo-3-fluoro-4-[(1-methylpyrrolidin-3-yl)methylamino]benzoic acid

C13H16BrFN2O2 — CID 107539976

IUPAC2-bromo-3-fluoro-4-[(1-methylpyrrolidin-3-yl)methylamino]benzoic acid
SMILESCN1CCC(CNc2ccc(C(=O)O)c(Br)c2F)C1
InChIInChI=1S/C13H16BrFN2O2/c1-17-5-4-8(7-17)6-16-10-3-2-9(13(18)19)11(14)12(10)15/h2-3,8,16H,4-7H2,1H3,(H,18,19)
InChIKeyRIKMEFJQQHRPKO-UHFFFAOYSA-N
MW331.19 g/mol
LogP2.65
Rot. Bonds4

About 2-bromo-3-fluoro-4-[(1-methylpyrrolidin-3-yl)methylamino]benzoic acid

2-bromo-3-fluoro-4-[(1-methylpyrrolidin-3-yl)methylamino]benzoic acid (PubChem CID 107539976) has the molecular formula C13H16BrFN2O2 and a molecular weight of 331.19 g/mol. Its IUPAC name is 2-bromo-3-fluoro-4-[(1-methylpyrrolidin-3-yl)methylamino]benzoic acid.

Molecular Properties

Compound Name2-bromo-3-fluoro-4-[(1-methylpyrrolidin-3-yl)methylamino]benzoic acid
PubChem CID107539976
Molecular FormulaC13H16BrFN2O2
Molecular Weight331.19 g/mol
Exact Mass330.04
IUPAC Name2-bromo-3-fluoro-4-[(1-methylpyrrolidin-3-yl)methylamino]benzoic acid
SMILESCN1CCC(CNc2ccc(C(=O)O)c(Br)c2F)C1
InChIInChI=1S/C13H16BrFN2O2/c1-17-5-4-8(7-17)6-16-10-3-2-9(13(18)19)11(14)12(10)15/h2-3,8,16H,4-7H2,1H3,(H,18,19)
InChIKeyRIKMEFJQQHRPKO-UHFFFAOYSA-N
XLogP2.65
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.19
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-4-[(1,4-dimethylpiperazin-2-yl)methylamino]-3-fluorobenzoic acid
CID 107540316
2-bromo-4-[(4-ethylcyclohexyl)methylamino]-3-fluorobenzoic acid
CID 107539901
4-methyl-2-[(1-methylpyrrolidin-3-yl)methylamino]benzoic acid
CID 62710632
2-bromo-3-fluoro-4-(propylamino)benzoic acid
CID 107539907
2-bromo-4-(cyclopropylamino)-3-fluorobenzoic acid
CID 107539912
2-bromo-3-fluoro-4-(2-methylpropylamino)benzoic acid
CID 107539913
methyl 4-[(1-ethylpyrrolidin-3-yl)methylamino]-2,3-difluorobenzoate
CID 79834487
2-bromo-3-fluoro-4-[2-(3-methylcyclohexyl)ethylamino]benzoic acid
CID 107540332
2-amino-5-[(1-methylpyrrolidin-3-yl)methylamino]pyridine-4-carboxylic acid
CID 114194871
3-bromo-4-[(1-methylpiperidin-3-yl)methylamino]benzoic acid
CID 82801301
5-bromo-2-[(1-methylpyrrolidin-3-yl)methylamino]benzenecarbothioamide
CID 114891394
2,3-difluoro-4-[(1-methylpyrrolidin-3-yl)amino]benzoic acid
CID 79837986

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-fluoro-4-[(1-methylpyrrolidin-3-yl)methylamino]benzoic acid?
The IUPAC name of 2-bromo-3-fluoro-4-[(1-methylpyrrolidin-3-yl)methylamino]benzoic acid (CID 107539976) is 2-bromo-3-fluoro-4-[(1-methylpyrrolidin-3-yl)methylamino]benzoic acid.
What is the SMILES notation for 2-bromo-3-fluoro-4-[(1-methylpyrrolidin-3-yl)methylamino]benzoic acid?
The canonical SMILES for 2-bromo-3-fluoro-4-[(1-methylpyrrolidin-3-yl)methylamino]benzoic acid is CN1CCC(CNc2ccc(C(=O)O)c(Br)c2F)C1.
What is the InChIKey of 2-bromo-3-fluoro-4-[(1-methylpyrrolidin-3-yl)methylamino]benzoic acid?
The InChIKey is RIKMEFJQQHRPKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrFN2O2/c1-17-5-4-8(7-17)6-16-10-3-2-9(13(18)19)11(14)12(10)15/h2-3,8,16H,4-7H2,1H3,(H,18,19).
What are the key properties of 2-bromo-3-fluoro-4-[(1-methylpyrrolidin-3-yl)methylamino]benzoic acid?
2-bromo-3-fluoro-4-[(1-methylpyrrolidin-3-yl)methylamino]benzoic acid has a molecular weight of 331.19 g/mol, XLogP of 2.65, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-fluoro-4-[(1-methylpyrrolidin-3-yl)methylamino]benzoic acid is sourced from PubChem (CID 107539976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).