4-bromo-2-fluoro-6-(methylamino)benzoic acid

C8H7BrFNO2 — CID 90040369

IUPAC4-bromo-2-fluoro-6-(methylamino)benzoic acid
SMILESCNc1cc(Br)cc(F)c1C(=O)O
InChIInChI=1S/C8H7BrFNO2/c1-11-6-3-4(9)2-5(10)7(6)8(12)13/h2-3,11H,1H3,(H,12,13)
InChIKeyGZNZWLVWLANUKJ-UHFFFAOYSA-N
MW248.05 g/mol
LogP2.33
Rot. Bonds2

About 4-bromo-2-fluoro-6-(methylamino)benzoic acid

4-bromo-2-fluoro-6-(methylamino)benzoic acid (PubChem CID 90040369) has the molecular formula C8H7BrFNO2 and a molecular weight of 248.05 g/mol. Its IUPAC name is 4-bromo-2-fluoro-6-(methylamino)benzoic acid.

Molecular Properties

Compound Name4-bromo-2-fluoro-6-(methylamino)benzoic acid
PubChem CID90040369
Molecular FormulaC8H7BrFNO2
Molecular Weight248.05 g/mol
Exact Mass246.96
IUPAC Name4-bromo-2-fluoro-6-(methylamino)benzoic acid
SMILESCNc1cc(Br)cc(F)c1C(=O)O
InChIInChI=1S/C8H7BrFNO2/c1-11-6-3-4(9)2-5(10)7(6)8(12)13/h2-3,11H,1H3,(H,12,13)
InChIKeyGZNZWLVWLANUKJ-UHFFFAOYSA-N
XLogP2.33
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.05
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-amino-4-bromo-6-fluorobenzoic acid
CID 67257607
4-bromo-2,6-difluorobenzoic acid;4-bromo-2-fluoro-6-methylsulfanylbenzoic acid
CID 160791326
4-bromo-2-fluoro-6-(propan-2-ylamino)benzamide
CID 178170984
4-bromo-2-fluoro-6-(4-fluoro-2-methylphenoxy)benzoic acid
CID 169097100
4-bromo-2-(methylamino)benzoic acid
CID 13384102
[4-bromo-2-fluoro-6-(methylamino)phenyl] formate
CID 134531409
CID 177341321
CID 177341321
2,6-dimethyl-3,5-bis(methylamino)benzoic acid
CID 87451641
2-bromo-6-fluoro-4-methylbenzoic acid
CID 119019979
4-bromo-2-fluoro-6-(3-methoxypropylamino)benzamide
CID 133423424
2,6-dibromo-3,5-difluorobenzoic acid
CID 119014383
4-bromo-2,3,6-trifluorobenzoic acid
CID 59889044

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-fluoro-6-(methylamino)benzoic acid?
The IUPAC name of 4-bromo-2-fluoro-6-(methylamino)benzoic acid (CID 90040369) is 4-bromo-2-fluoro-6-(methylamino)benzoic acid.
What is the SMILES notation for 4-bromo-2-fluoro-6-(methylamino)benzoic acid?
The canonical SMILES for 4-bromo-2-fluoro-6-(methylamino)benzoic acid is CNc1cc(Br)cc(F)c1C(=O)O.
What is the InChIKey of 4-bromo-2-fluoro-6-(methylamino)benzoic acid?
The InChIKey is GZNZWLVWLANUKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrFNO2/c1-11-6-3-4(9)2-5(10)7(6)8(12)13/h2-3,11H,1H3,(H,12,13).
What are the key properties of 4-bromo-2-fluoro-6-(methylamino)benzoic acid?
4-bromo-2-fluoro-6-(methylamino)benzoic acid has a molecular weight of 248.05 g/mol, XLogP of 2.33, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-fluoro-6-(methylamino)benzoic acid is sourced from PubChem (CID 90040369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).