2-(difluoromethoxy)-4,5-dimethylbenzoic acid

C10H10F2O3 — CID 131524654

IUPAC2-(difluoromethoxy)-4,5-dimethylbenzoic acid
SMILESCc1cc(OC(F)F)c(C(=O)O)cc1C
InChIInChI=1S/C10H10F2O3/c1-5-3-7(9(13)14)8(4-6(5)2)15-10(11)12/h3-4,10H,1-2H3,(H,13,14)
InChIKeyXODYENPJMBTDFI-UHFFFAOYSA-N
MW216.18 g/mol
LogP2.60
Rot. Bonds3

About 2-(difluoromethoxy)-4,5-dimethylbenzoic acid

2-(difluoromethoxy)-4,5-dimethylbenzoic acid (PubChem CID 131524654) has the molecular formula C10H10F2O3 and a molecular weight of 216.18 g/mol. Its IUPAC name is 2-(difluoromethoxy)-4,5-dimethylbenzoic acid.

Molecular Properties

Compound Name2-(difluoromethoxy)-4,5-dimethylbenzoic acid
PubChem CID131524654
Molecular FormulaC10H10F2O3
Molecular Weight216.18 g/mol
Exact Mass216.06
IUPAC Name2-(difluoromethoxy)-4,5-dimethylbenzoic acid
SMILESCc1cc(OC(F)F)c(C(=O)O)cc1C
InChIInChI=1S/C10H10F2O3/c1-5-3-7(9(13)14)8(4-6(5)2)15-10(11)12/h3-4,10H,1-2H3,(H,13,14)
InChIKeyXODYENPJMBTDFI-UHFFFAOYSA-N
XLogP2.60
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.18
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(difluoromethoxy)-5-fluoro-2-methylbenzoic acid
CID 131290844
4,5-diamino-2-(difluoromethoxy)benzoic acid
CID 67232291
4-(bromomethyl)-5-(difluoromethoxy)-2-methylbenzoic acid
CID 171023978
2,5-dibromo-4-(difluoromethoxy)benzoic acid
CID 119002242
2-(bromomethyl)-3-(difluoromethoxy)-5-methylbenzoic acid
CID 171023579
4-bromo-2-(difluoromethoxy)-6-methylbenzoic acid
CID 131547586
1-[4-chloro-2-(difluoromethoxy)-5-methylphenyl]ethanone
CID 171006406
2-(difluoromethoxy)-5-fluoro-4-formylbenzoic acid
CID 171026124
4-acetyl-5-(difluoromethoxy)-2-methylbenzaldehyde
CID 171032064
5-amino-2-(difluoromethoxy)benzoic acid;hydrochloride
CID 50988657
4-(difluoromethoxy)-2-fluoro-3-methylbenzoic acid
CID 131290840
ethane;4-methoxy-2,5-dimethylbenzoic acid
CID 145075043

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethoxy)-4,5-dimethylbenzoic acid?
The IUPAC name of 2-(difluoromethoxy)-4,5-dimethylbenzoic acid (CID 131524654) is 2-(difluoromethoxy)-4,5-dimethylbenzoic acid.
What is the SMILES notation for 2-(difluoromethoxy)-4,5-dimethylbenzoic acid?
The canonical SMILES for 2-(difluoromethoxy)-4,5-dimethylbenzoic acid is Cc1cc(OC(F)F)c(C(=O)O)cc1C.
What is the InChIKey of 2-(difluoromethoxy)-4,5-dimethylbenzoic acid?
The InChIKey is XODYENPJMBTDFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F2O3/c1-5-3-7(9(13)14)8(4-6(5)2)15-10(11)12/h3-4,10H,1-2H3,(H,13,14).
What are the key properties of 2-(difluoromethoxy)-4,5-dimethylbenzoic acid?
2-(difluoromethoxy)-4,5-dimethylbenzoic acid has a molecular weight of 216.18 g/mol, XLogP of 2.60, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethoxy)-4,5-dimethylbenzoic acid is sourced from PubChem (CID 131524654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).