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

C9H7BrF2O3 — CID 131547586

IUPAC4-bromo-2-(difluoromethoxy)-6-methylbenzoic acid
SMILESCc1cc(Br)cc(OC(F)F)c1C(=O)O
InChIInChI=1S/C9H7BrF2O3/c1-4-2-5(10)3-6(15-9(11)12)7(4)8(13)14/h2-3,9H,1H3,(H,13,14)
InChIKeyWEGPXMKNLCGEDI-UHFFFAOYSA-N
MW281.05 g/mol
LogP3.06
Rot. Bonds3

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

4-bromo-2-(difluoromethoxy)-6-methylbenzoic acid (PubChem CID 131547586) has the molecular formula C9H7BrF2O3 and a molecular weight of 281.05 g/mol. Its IUPAC name is 4-bromo-2-(difluoromethoxy)-6-methylbenzoic acid.

Molecular Properties

Compound Name4-bromo-2-(difluoromethoxy)-6-methylbenzoic acid
PubChem CID131547586
Molecular FormulaC9H7BrF2O3
Molecular Weight281.05 g/mol
Exact Mass279.95
IUPAC Name4-bromo-2-(difluoromethoxy)-6-methylbenzoic acid
SMILESCc1cc(Br)cc(OC(F)F)c1C(=O)O
InChIInChI=1S/C9H7BrF2O3/c1-4-2-5(10)3-6(15-9(11)12)7(4)8(13)14/h2-3,9H,1H3,(H,13,14)
InChIKeyWEGPXMKNLCGEDI-UHFFFAOYSA-N
XLogP3.06
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.05
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(difluoromethoxy)-4-formyl-6-methylbenzoic acid
CID 171032084
4-bromo-2-(difluoromethyl)-6-methylbenzoic acid
CID 131347017
2-(difluoromethoxy)-4,5-dimethylbenzoic acid
CID 131524654
4-bromo-2-(difluoromethoxy)-1-methylbenzene
CID 45158712
2-(bromomethyl)-4-(difluoromethoxy)-6-methylbenzoic acid
CID 171023844
5-bromo-1-(difluoromethoxy)-2-methyl-3-nitrobenzene
CID 118805782
4-bromo-N-cyclopropyl-2-(difluoromethoxy)-6-methoxybenzamide
CID 146275174
3-(difluoromethoxy)-6-fluoro-2-methylbenzoic acid
CID 131290839
4-(difluoromethoxy)-5-fluoro-2-methylbenzoic acid
CID 131290844
(E)-3-[2,4-dibromo-6-(difluoromethoxy)phenyl]prop-2-enoic acid
CID 119009070
4-(bromomethyl)-5-(difluoromethoxy)-2-methylbenzoic acid
CID 171023978
3-bromo-4-chloro-5-(difluoromethoxy)benzoic acid
CID 171001530

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(difluoromethoxy)-6-methylbenzoic acid?
The IUPAC name of 4-bromo-2-(difluoromethoxy)-6-methylbenzoic acid (CID 131547586) is 4-bromo-2-(difluoromethoxy)-6-methylbenzoic acid.
What is the SMILES notation for 4-bromo-2-(difluoromethoxy)-6-methylbenzoic acid?
The canonical SMILES for 4-bromo-2-(difluoromethoxy)-6-methylbenzoic acid is Cc1cc(Br)cc(OC(F)F)c1C(=O)O.
What is the InChIKey of 4-bromo-2-(difluoromethoxy)-6-methylbenzoic acid?
The InChIKey is WEGPXMKNLCGEDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrF2O3/c1-4-2-5(10)3-6(15-9(11)12)7(4)8(13)14/h2-3,9H,1H3,(H,13,14).
What are the key properties of 4-bromo-2-(difluoromethoxy)-6-methylbenzoic acid?
4-bromo-2-(difluoromethoxy)-6-methylbenzoic acid has a molecular weight of 281.05 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(difluoromethoxy)-6-methylbenzoic acid is sourced from PubChem (CID 131547586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).