2-bromo-4-[cyclopropyl(methyl)amino]-3-fluorobenzoic acid

C11H11BrFNO2 — CID 107540121

IUPAC2-bromo-4-[cyclopropyl(methyl)amino]-3-fluorobenzoic acid
SMILESCN(c1ccc(C(=O)O)c(Br)c1F)C1CC1
InChIInChI=1S/C11H11BrFNO2/c1-14(6-2-3-6)8-5-4-7(11(15)16)9(12)10(8)13/h4-6H,2-3H2,1H3,(H,15,16)
InChIKeyIBQFSVNOQJNJTE-UHFFFAOYSA-N
MW288.12 g/mol
LogP2.88
Rot. Bonds3

About 2-bromo-4-[cyclopropyl(methyl)amino]-3-fluorobenzoic acid

2-bromo-4-[cyclopropyl(methyl)amino]-3-fluorobenzoic acid (PubChem CID 107540121) has the molecular formula C11H11BrFNO2 and a molecular weight of 288.12 g/mol. Its IUPAC name is 2-bromo-4-[cyclopropyl(methyl)amino]-3-fluorobenzoic acid.

Molecular Properties

Compound Name2-bromo-4-[cyclopropyl(methyl)amino]-3-fluorobenzoic acid
PubChem CID107540121
Molecular FormulaC11H11BrFNO2
Molecular Weight288.12 g/mol
Exact Mass287.00
IUPAC Name2-bromo-4-[cyclopropyl(methyl)amino]-3-fluorobenzoic acid
SMILESCN(c1ccc(C(=O)O)c(Br)c1F)C1CC1
InChIInChI=1S/C11H11BrFNO2/c1-14(6-2-3-6)8-5-4-7(11(15)16)9(12)10(8)13/h4-6H,2-3H2,1H3,(H,15,16)
InChIKeyIBQFSVNOQJNJTE-UHFFFAOYSA-N
XLogP2.88
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.12
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-bromo-4-[2,2-dimethylpropyl(methyl)amino]-3-fluorobenzoic acid
CID 107540222
2-bromo-4-[cyclopropylmethyl(propyl)amino]-3-fluorobenzoic acid
CID 107540182
2-bromo-4-(dipropylamino)-3-fluorobenzoic acid
CID 107540106
2,3-difluoro-4-[methyl-(3-methylcyclohexyl)amino]benzoic acid
CID 107935646
2-bromo-3-fluoro-N'-hydroxy-4-[methyl(oxan-4-yl)amino]benzenecarboximidamide
CID 107535849
2-bromo-4-[2-(dimethylamino)ethyl-(2-methylpropyl)amino]-3-fluorobenzoic acid
CID 107540166
2-[cyclopropyl(methyl)amino]-4-methylbenzoic acid
CID 62702673
2-bromo-4-[3-(dimethylamino)propyl-ethylamino]-3-fluorobenzoic acid
CID 107540550
4-chloro-2-[cyclopropyl(methyl)amino]benzoic acid
CID 63081321
2-bromo-3-fluoro-4-(2-methoxy-N-methylanilino)benzoic acid
CID 107540192
2-bromo-3,4-difluorobenzoic acid
CID 22621204
2-bromo-3-fluoro-N'-hydroxy-4-[methyl(thiolan-3-yl)amino]benzenecarboximidamide
CID 107535827

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[cyclopropyl(methyl)amino]-3-fluorobenzoic acid?
The IUPAC name of 2-bromo-4-[cyclopropyl(methyl)amino]-3-fluorobenzoic acid (CID 107540121) is 2-bromo-4-[cyclopropyl(methyl)amino]-3-fluorobenzoic acid.
What is the SMILES notation for 2-bromo-4-[cyclopropyl(methyl)amino]-3-fluorobenzoic acid?
The canonical SMILES for 2-bromo-4-[cyclopropyl(methyl)amino]-3-fluorobenzoic acid is CN(c1ccc(C(=O)O)c(Br)c1F)C1CC1.
What is the InChIKey of 2-bromo-4-[cyclopropyl(methyl)amino]-3-fluorobenzoic acid?
The InChIKey is IBQFSVNOQJNJTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrFNO2/c1-14(6-2-3-6)8-5-4-7(11(15)16)9(12)10(8)13/h4-6H,2-3H2,1H3,(H,15,16).
What are the key properties of 2-bromo-4-[cyclopropyl(methyl)amino]-3-fluorobenzoic acid?
2-bromo-4-[cyclopropyl(methyl)amino]-3-fluorobenzoic acid has a molecular weight of 288.12 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[cyclopropyl(methyl)amino]-3-fluorobenzoic acid is sourced from PubChem (CID 107540121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).