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

C9H7F3O3 — CID 131290834

IUPAC3-(difluoromethoxy)-4-fluoro-2-methylbenzoic acid
SMILESCc1c(C(=O)O)ccc(F)c1OC(F)F
InChIInChI=1S/C9H7F3O3/c1-4-5(8(13)14)2-3-6(10)7(4)15-9(11)12/h2-3,9H,1H3,(H,13,14)
InChIKeyYWPXBEKZXQLUAL-UHFFFAOYSA-N
MW220.15 g/mol
LogP2.43
Rot. Bonds3

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

3-(difluoromethoxy)-4-fluoro-2-methylbenzoic acid (PubChem CID 131290834) has the molecular formula C9H7F3O3 and a molecular weight of 220.15 g/mol. Its IUPAC name is 3-(difluoromethoxy)-4-fluoro-2-methylbenzoic acid.

Molecular Properties

Compound Name3-(difluoromethoxy)-4-fluoro-2-methylbenzoic acid
PubChem CID131290834
Molecular FormulaC9H7F3O3
Molecular Weight220.15 g/mol
Exact Mass220.03
IUPAC Name3-(difluoromethoxy)-4-fluoro-2-methylbenzoic acid
SMILESCc1c(C(=O)O)ccc(F)c1OC(F)F
InChIInChI=1S/C9H7F3O3/c1-4-5(8(13)14)2-3-6(10)7(4)15-9(11)12/h2-3,9H,1H3,(H,13,14)
InChIKeyYWPXBEKZXQLUAL-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

1-[3-(difluoromethoxy)-4-fluoro-2-methylphenyl]ethanone
CID 131615132
3-(difluoromethoxy)-2,4-difluorobenzoic acid
CID 24721065
3-(difluoromethoxy)-4-fluoro-2-formylbenzoic acid
CID 171025953
3-(difluoromethoxy)-4-fluoro-2-nitrobenzoic acid
CID 171031948
2-(difluoromethoxy)-4-formyl-3-methylbenzoic acid
CID 171026428
4-(difluoromethoxy)-2-fluoro-3-methylbenzoic acid
CID 131290840
2-(difluoromethoxy)-4-fluoro-3-nitrobenzoic acid
CID 171031938
ethyl 3-(difluoromethoxy)-2,4-difluorobenzoate
CID 134644517
4-(difluoromethoxy)-2,3-difluorobenzoic acid
CID 46311566
3-(difluoromethoxy)-6-fluoro-2-methylbenzoic acid
CID 131290839
2-[2-(difluoromethoxy)-4-fluoro-3-methylphenyl]-2-hydroxyacetic acid
CID 171026342
6-acetyl-2-(difluoromethoxy)-3-fluorobenzonitrile
CID 131396248

Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethoxy)-4-fluoro-2-methylbenzoic acid?
The IUPAC name of 3-(difluoromethoxy)-4-fluoro-2-methylbenzoic acid (CID 131290834) is 3-(difluoromethoxy)-4-fluoro-2-methylbenzoic acid.
What is the SMILES notation for 3-(difluoromethoxy)-4-fluoro-2-methylbenzoic acid?
The canonical SMILES for 3-(difluoromethoxy)-4-fluoro-2-methylbenzoic acid is Cc1c(C(=O)O)ccc(F)c1OC(F)F.
What is the InChIKey of 3-(difluoromethoxy)-4-fluoro-2-methylbenzoic acid?
The InChIKey is YWPXBEKZXQLUAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3O3/c1-4-5(8(13)14)2-3-6(10)7(4)15-9(11)12/h2-3,9H,1H3,(H,13,14).
What are the key properties of 3-(difluoromethoxy)-4-fluoro-2-methylbenzoic acid?
3-(difluoromethoxy)-4-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)-4-fluoro-2-methylbenzoic acid is sourced from PubChem (CID 131290834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).