3-(difluoromethoxy)-6-fluoro-2-methylbenzoic acid

C9H7F3O3 — CID 131290839

IUPAC3-(difluoromethoxy)-6-fluoro-2-methylbenzoic acid
SMILESCc1c(OC(F)F)ccc(F)c1C(=O)O
InChIInChI=1S/C9H7F3O3/c1-4-6(15-9(11)12)3-2-5(10)7(4)8(13)14/h2-3,9H,1H3,(H,13,14)
InChIKeyJGSAWVWJFPLPPQ-UHFFFAOYSA-N
MW220.15 g/mol
LogP2.43
Rot. Bonds3

About 3-(difluoromethoxy)-6-fluoro-2-methylbenzoic acid

3-(difluoromethoxy)-6-fluoro-2-methylbenzoic acid (PubChem CID 131290839) has the molecular formula C9H7F3O3 and a molecular weight of 220.15 g/mol. Its IUPAC name is 3-(difluoromethoxy)-6-fluoro-2-methylbenzoic acid.

Molecular Properties

Compound Name3-(difluoromethoxy)-6-fluoro-2-methylbenzoic acid
PubChem CID131290839
Molecular FormulaC9H7F3O3
Molecular Weight220.15 g/mol
Exact Mass220.03
IUPAC Name3-(difluoromethoxy)-6-fluoro-2-methylbenzoic acid
SMILESCc1c(OC(F)F)ccc(F)c1C(=O)O
InChIInChI=1S/C9H7F3O3/c1-4-6(15-9(11)12)3-2-5(10)7(4)8(13)14/h2-3,9H,1H3,(H,13,14)
InChIKeyJGSAWVWJFPLPPQ-UHFFFAOYSA-N
XLogP2.43
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.15
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(difluoromethoxy)-2-fluoro-3-methylbenzoic acid
CID 131290840
1-[6-amino-3-(difluoromethoxy)-2-methylphenyl]ethanone
CID 131379036
1-[3-(difluoromethoxy)-6-fluoro-2-iodophenyl]ethanone
CID 131575535
3-(difluoromethoxy)-4-fluoro-2-methylbenzoic acid
CID 131290834
ethyl 2-amino-3-(difluoromethoxy)-6-fluorobenzoate
CID 171011065
(E)-3-[4-(difluoromethoxy)-3-fluoro-2-methylphenyl]prop-2-enoic acid
CID 171026276
1-(6-fluoro-3-methoxy-2-methylphenyl)ethanone
CID 84658392
4-(difluoromethoxy)-2,3-difluorobenzoic acid
CID 46311566
4-(difluoromethoxy)-5-fluoro-2-methylbenzoic acid
CID 131290844
(E)-3-[3-(difluoromethoxy)-2,6-dimethylphenyl]prop-2-enoic acid
CID 171026138
3-(difluoromethoxy)-2-fluoro-6-nitrobenzoic acid
CID 171031947
6-(difluoromethoxy)-2-fluoro-3-nitrobenzoic acid
CID 171031963

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethoxy)-6-fluoro-2-methylbenzoic acid?
The IUPAC name of 3-(difluoromethoxy)-6-fluoro-2-methylbenzoic acid (CID 131290839) is 3-(difluoromethoxy)-6-fluoro-2-methylbenzoic acid.
What is the SMILES notation for 3-(difluoromethoxy)-6-fluoro-2-methylbenzoic acid?
The canonical SMILES for 3-(difluoromethoxy)-6-fluoro-2-methylbenzoic acid is Cc1c(OC(F)F)ccc(F)c1C(=O)O.
What is the InChIKey of 3-(difluoromethoxy)-6-fluoro-2-methylbenzoic acid?
The InChIKey is JGSAWVWJFPLPPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3O3/c1-4-6(15-9(11)12)3-2-5(10)7(4)8(13)14/h2-3,9H,1H3,(H,13,14).
What are the key properties of 3-(difluoromethoxy)-6-fluoro-2-methylbenzoic acid?
3-(difluoromethoxy)-6-fluoro-2-methylbenzoic acid has a molecular weight of 220.15 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethoxy)-6-fluoro-2-methylbenzoic acid is sourced from PubChem (CID 131290839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).