4-(5-bromo-2-fluorophenyl)-3-chlorobenzoic acid

C13H7BrClFO2 — CID 81308229

IUPAC4-(5-bromo-2-fluorophenyl)-3-chlorobenzoic acid
SMILESO=C(O)c1ccc(-c2cc(Br)ccc2F)c(Cl)c1
InChIInChI=1S/C13H7BrClFO2/c14-8-2-4-12(16)10(6-8)9-3-1-7(13(17)18)5-11(9)15/h1-6H,(H,17,18)
InChIKeyRIQCERSRNKMLES-UHFFFAOYSA-N
MW329.55 g/mol
LogP4.61
Rot. Bonds2

About 4-(5-bromo-2-fluorophenyl)-3-chlorobenzoic acid

4-(5-bromo-2-fluorophenyl)-3-chlorobenzoic acid (PubChem CID 81308229) has the molecular formula C13H7BrClFO2 and a molecular weight of 329.55 g/mol. Its IUPAC name is 4-(5-bromo-2-fluorophenyl)-3-chlorobenzoic acid.

Molecular Properties

Compound Name4-(5-bromo-2-fluorophenyl)-3-chlorobenzoic acid
PubChem CID81308229
Molecular FormulaC13H7BrClFO2
Molecular Weight329.55 g/mol
Exact Mass327.93
IUPAC Name4-(5-bromo-2-fluorophenyl)-3-chlorobenzoic acid
SMILESO=C(O)c1ccc(-c2cc(Br)ccc2F)c(Cl)c1
InChIInChI=1S/C13H7BrClFO2/c14-8-2-4-12(16)10(6-8)9-3-1-7(13(17)18)5-11(9)15/h1-6H,(H,17,18)
InChIKeyRIQCERSRNKMLES-UHFFFAOYSA-N
XLogP4.61
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.55
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

4-(4-carboxy-2-chlorophenyl)-3-chlorobenzoic acid;dihydrochloride
CID 67933510
4-(2,4-dichlorophenyl)-3-fluorobenzoic acid
CID 53211306
1-[4-(4-bromo-2-fluorophenyl)-3-chlorophenyl]ethanone
CID 21406743
4-(5-bromo-2-fluorophenyl)-3-chloroaniline
CID 107615868
3-chloro-4-(2-chloro-4-fluoro-5-methylphenyl)benzoic acid
CID 81308236
4-(2-chloro-4-methylphenyl)-3-fluorobenzoic acid
CID 53226619
1-[4-(4-bromo-2-chlorophenyl)-3-fluorophenyl]ethanone
CID 21406759
3-(2-chloro-4-ethoxyphenyl)-4-fluorobenzoic acid
CID 53228147
4-(4-bromo-2-fluorophenyl)benzoic acid
CID 54325449
3-chloro-4-(3,5-dichlorophenyl)benzoic acid
CID 114879100
3-(2-bromophenyl)-4-fluorobenzoic acid
CID 107957461
4-chloro-3-(2-fluoro-5-methylphenyl)benzoic acid
CID 53225503

Frequently Asked Questions

What is the IUPAC name of 4-(5-bromo-2-fluorophenyl)-3-chlorobenzoic acid?
The IUPAC name of 4-(5-bromo-2-fluorophenyl)-3-chlorobenzoic acid (CID 81308229) is 4-(5-bromo-2-fluorophenyl)-3-chlorobenzoic acid.
What is the SMILES notation for 4-(5-bromo-2-fluorophenyl)-3-chlorobenzoic acid?
The canonical SMILES for 4-(5-bromo-2-fluorophenyl)-3-chlorobenzoic acid is O=C(O)c1ccc(-c2cc(Br)ccc2F)c(Cl)c1.
What is the InChIKey of 4-(5-bromo-2-fluorophenyl)-3-chlorobenzoic acid?
The InChIKey is RIQCERSRNKMLES-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7BrClFO2/c14-8-2-4-12(16)10(6-8)9-3-1-7(13(17)18)5-11(9)15/h1-6H,(H,17,18).
What are the key properties of 4-(5-bromo-2-fluorophenyl)-3-chlorobenzoic acid?
4-(5-bromo-2-fluorophenyl)-3-chlorobenzoic acid has a molecular weight of 329.55 g/mol, XLogP of 4.61, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-bromo-2-fluorophenyl)-3-chlorobenzoic acid is sourced from PubChem (CID 81308229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).