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

C9H7F3O3 — CID 131290840

IUPAC4-(difluoromethoxy)-2-fluoro-3-methylbenzoic acid
SMILESCc1c(OC(F)F)ccc(C(=O)O)c1F
InChIInChI=1S/C9H7F3O3/c1-4-6(15-9(11)12)3-2-5(7(4)10)8(13)14/h2-3,9H,1H3,(H,13,14)
InChIKeyZIRZLDFHTZIBJQ-UHFFFAOYSA-N
MW220.15 g/mol
LogP2.43
Rot. Bonds3

About 4-(difluoromethoxy)-2-fluoro-3-methylbenzoic acid

4-(difluoromethoxy)-2-fluoro-3-methylbenzoic acid (PubChem CID 131290840) has the molecular formula C9H7F3O3 and a molecular weight of 220.15 g/mol. Its IUPAC name is 4-(difluoromethoxy)-2-fluoro-3-methylbenzoic acid.

Molecular Properties

Compound Name4-(difluoromethoxy)-2-fluoro-3-methylbenzoic acid
PubChem CID131290840
Molecular FormulaC9H7F3O3
Molecular Weight220.15 g/mol
Exact Mass220.03
IUPAC Name4-(difluoromethoxy)-2-fluoro-3-methylbenzoic acid
SMILESCc1c(OC(F)F)ccc(C(=O)O)c1F
InChIInChI=1S/C9H7F3O3/c1-4-6(15-9(11)12)3-2-5(7(4)10)8(13)14/h2-3,9H,1H3,(H,13,14)
InChIKeyZIRZLDFHTZIBJQ-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)-2,3-difluorobenzoic acid
CID 46311566
3-(difluoromethoxy)-6-fluoro-2-methylbenzoic acid
CID 131290839
3-(difluoromethoxy)-4-fluoro-2-methylbenzoic acid
CID 131290834
3-(difluoromethoxy)-2,4-difluorobenzoic acid
CID 24721065
2-fluoro-3,4-dimethylbenzoic acid
CID 58240541
2-(difluoromethoxy)-4,5-dimethylbenzoic acid
CID 131524654
4-(difluoromethoxy)-5-fluoro-2-methylbenzoic acid
CID 131290844
1-[3-bromo-4-(difluoromethoxy)-2-fluorophenyl]ethanone
CID 171000586
(E)-3-[4-(difluoromethoxy)-3-fluoro-2-methylphenyl]prop-2-enoic acid
CID 171026276
1-[3-(difluoromethoxy)-2-methylphenyl]ethanone
CID 70867743
2-(difluoromethoxy)-4-formyl-3-methylbenzoic acid
CID 171026428
4-carbamoyl-3-fluoro-2-methylbenzoic acid
CID 165441853

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethoxy)-2-fluoro-3-methylbenzoic acid?
The IUPAC name of 4-(difluoromethoxy)-2-fluoro-3-methylbenzoic acid (CID 131290840) is 4-(difluoromethoxy)-2-fluoro-3-methylbenzoic acid.
What is the SMILES notation for 4-(difluoromethoxy)-2-fluoro-3-methylbenzoic acid?
The canonical SMILES for 4-(difluoromethoxy)-2-fluoro-3-methylbenzoic acid is Cc1c(OC(F)F)ccc(C(=O)O)c1F.
What is the InChIKey of 4-(difluoromethoxy)-2-fluoro-3-methylbenzoic acid?
The InChIKey is ZIRZLDFHTZIBJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3O3/c1-4-6(15-9(11)12)3-2-5(7(4)10)8(13)14/h2-3,9H,1H3,(H,13,14).
What are the key properties of 4-(difluoromethoxy)-2-fluoro-3-methylbenzoic acid?
4-(difluoromethoxy)-2-fluoro-3-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 4-(difluoromethoxy)-2-fluoro-3-methylbenzoic acid is sourced from PubChem (CID 131290840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).