4-bromo-2-(difluoromethyl)-6-methylbenzoic acid

C9H7BrF2O2 — CID 131347017

IUPAC4-bromo-2-(difluoromethyl)-6-methylbenzoic acid
SMILESCc1cc(Br)cc(C(F)F)c1C(=O)O
InChIInChI=1S/C9H7BrF2O2/c1-4-2-5(10)3-6(8(11)12)7(4)9(13)14/h2-3,8H,1H3,(H,13,14)
InChIKeyHHNINKUDMBIZLG-UHFFFAOYSA-N
MW265.05 g/mol
LogP3.39
Rot. Bonds2

About 4-bromo-2-(difluoromethyl)-6-methylbenzoic acid

4-bromo-2-(difluoromethyl)-6-methylbenzoic acid (PubChem CID 131347017) has the molecular formula C9H7BrF2O2 and a molecular weight of 265.05 g/mol. Its IUPAC name is 4-bromo-2-(difluoromethyl)-6-methylbenzoic acid.

Molecular Properties

Compound Name4-bromo-2-(difluoromethyl)-6-methylbenzoic acid
PubChem CID131347017
Molecular FormulaC9H7BrF2O2
Molecular Weight265.05 g/mol
Exact Mass263.96
IUPAC Name4-bromo-2-(difluoromethyl)-6-methylbenzoic acid
SMILESCc1cc(Br)cc(C(F)F)c1C(=O)O
InChIInChI=1S/C9H7BrF2O2/c1-4-2-5(10)3-6(8(11)12)7(4)9(13)14/h2-3,8H,1H3,(H,13,14)
InChIKeyHHNINKUDMBIZLG-UHFFFAOYSA-N
XLogP3.39
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.05
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(difluoromethyl)-6-methylbenzoic acid?
The IUPAC name of 4-bromo-2-(difluoromethyl)-6-methylbenzoic acid (CID 131347017) is 4-bromo-2-(difluoromethyl)-6-methylbenzoic acid.
What is the SMILES notation for 4-bromo-2-(difluoromethyl)-6-methylbenzoic acid?
The canonical SMILES for 4-bromo-2-(difluoromethyl)-6-methylbenzoic acid is Cc1cc(Br)cc(C(F)F)c1C(=O)O.
What is the InChIKey of 4-bromo-2-(difluoromethyl)-6-methylbenzoic acid?
The InChIKey is HHNINKUDMBIZLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrF2O2/c1-4-2-5(10)3-6(8(11)12)7(4)9(13)14/h2-3,8H,1H3,(H,13,14).
What are the key properties of 4-bromo-2-(difluoromethyl)-6-methylbenzoic acid?
4-bromo-2-(difluoromethyl)-6-methylbenzoic acid has a molecular weight of 265.05 g/mol, XLogP of 3.39, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(difluoromethyl)-6-methylbenzoic acid is sourced from PubChem (CID 131347017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).