3-bromo-2-chloro-6-(difluoromethyl)benzoic acid

C8H4BrClF2O2 — CID 131362271

IUPAC3-bromo-2-chloro-6-(difluoromethyl)benzoic acid
SMILESO=C(O)c1c(C(F)F)ccc(Br)c1Cl
InChIInChI=1S/C8H4BrClF2O2/c9-4-2-1-3(7(11)12)5(6(4)10)8(13)14/h1-2,7H,(H,13,14)
InChIKeyHULZGARYKPKEBF-UHFFFAOYSA-N
MW285.47 g/mol
LogP3.74
Rot. Bonds2

About 3-bromo-2-chloro-6-(difluoromethyl)benzoic acid

3-bromo-2-chloro-6-(difluoromethyl)benzoic acid (PubChem CID 131362271) has the molecular formula C8H4BrClF2O2 and a molecular weight of 285.47 g/mol. Its IUPAC name is 3-bromo-2-chloro-6-(difluoromethyl)benzoic acid.

Molecular Properties

Compound Name3-bromo-2-chloro-6-(difluoromethyl)benzoic acid
PubChem CID131362271
Molecular FormulaC8H4BrClF2O2
Molecular Weight285.47 g/mol
Exact Mass283.91
IUPAC Name3-bromo-2-chloro-6-(difluoromethyl)benzoic acid
SMILESO=C(O)c1c(C(F)F)ccc(Br)c1Cl
InChIInChI=1S/C8H4BrClF2O2/c9-4-2-1-3(7(11)12)5(6(4)10)8(13)14/h1-2,7H,(H,13,14)
InChIKeyHULZGARYKPKEBF-UHFFFAOYSA-N
XLogP3.74
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.47
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-[3-bromo-6-(difluoromethyl)-2-fluorophenyl]ethanone
CID 131278161
3-bromo-2,6-dichlorobenzoyl chloride
CID 171032868
1-bromo-2-chloro-4-(difluoromethyl)-3-(trifluoromethyl)benzene
CID 171001498
1-(3-bromo-2,6-dichlorophenyl)-2,2,3,3,3-pentafluoropropan-1-one
CID 171367690
4-bromo-2-chloro-5-(difluoromethyl)pyridine-3-carboxylic acid
CID 118845722
2-(4-bromo-3-chloro-2-hydroxyphenyl)propanoic acid
CID 84811622
2-(difluoromethyl)naphthalene-1-carboxylic acid
CID 118854351
6-bromo-5-(difluoromethyl)pyridine-2-carboxylic acid
CID 119013778
3-bromo-2-chloro-6-(furan-2-yl)benzoic acid
CID 168525828
2,3,5,6-tetrachloro-4-fluorobenzoic acid
CID 142663353
2-(1-bromo-2-oxopropyl)-6-(difluoromethyl)benzoic acid
CID 170837340
3-bromo-2-chloro-6-(1,3-dioxoisoindol-2-yl)benzoic acid
CID 168517197

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-chloro-6-(difluoromethyl)benzoic acid?
The IUPAC name of 3-bromo-2-chloro-6-(difluoromethyl)benzoic acid (CID 131362271) is 3-bromo-2-chloro-6-(difluoromethyl)benzoic acid.
What is the SMILES notation for 3-bromo-2-chloro-6-(difluoromethyl)benzoic acid?
The canonical SMILES for 3-bromo-2-chloro-6-(difluoromethyl)benzoic acid is O=C(O)c1c(C(F)F)ccc(Br)c1Cl.
What is the InChIKey of 3-bromo-2-chloro-6-(difluoromethyl)benzoic acid?
The InChIKey is HULZGARYKPKEBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4BrClF2O2/c9-4-2-1-3(7(11)12)5(6(4)10)8(13)14/h1-2,7H,(H,13,14).
What are the key properties of 3-bromo-2-chloro-6-(difluoromethyl)benzoic acid?
3-bromo-2-chloro-6-(difluoromethyl)benzoic acid has a molecular weight of 285.47 g/mol, XLogP of 3.74, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-chloro-6-(difluoromethyl)benzoic acid is sourced from PubChem (CID 131362271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).