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

C10H8F2O4 — CID 171026572

IUPAC2-(difluoromethoxy)-3-formyl-6-methylbenzoic acid
SMILESCc1ccc(C=O)c(OC(F)F)c1C(=O)O
InChIInChI=1S/C10H8F2O4/c1-5-2-3-6(4-13)8(16-10(11)12)7(5)9(14)15/h2-4,10H,1H3,(H,14,15)
InChIKeyLYEJEMUISDVJIN-UHFFFAOYSA-N
MW230.17 g/mol
LogP2.11
Rot. Bonds4

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

2-(difluoromethoxy)-3-formyl-6-methylbenzoic acid (PubChem CID 171026572) has the molecular formula C10H8F2O4 and a molecular weight of 230.17 g/mol. Its IUPAC name is 2-(difluoromethoxy)-3-formyl-6-methylbenzoic acid.

Molecular Properties

Compound Name2-(difluoromethoxy)-3-formyl-6-methylbenzoic acid
PubChem CID171026572
Molecular FormulaC10H8F2O4
Molecular Weight230.17 g/mol
Exact Mass230.04
IUPAC Name2-(difluoromethoxy)-3-formyl-6-methylbenzoic acid
SMILESCc1ccc(C=O)c(OC(F)F)c1C(=O)O
InChIInChI=1S/C10H8F2O4/c1-5-2-3-6(4-13)8(16-10(11)12)7(5)9(14)15/h2-4,10H,1H3,(H,14,15)
InChIKeyLYEJEMUISDVJIN-UHFFFAOYSA-N
XLogP2.11
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.17
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze 2-(difluoromethoxy)-3-formyl-6-methylbenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(difluoromethoxy)-4-formyl-3-methylbenzoic acid
CID 171026428
2-(difluoromethoxy)-3-methoxyterephthalaldehyde
CID 171027843
2-(difluoromethoxy)-3,6-dimethylbenzaldehyde
CID 131525568
2-(difluoromethoxy)-5-fluoro-3-methylbenzaldehyde
CID 131378836
2-(difluoromethoxy)-4-formyl-6-methylbenzoic acid
CID 171032084
3-(difluoromethyl)-2-methoxy-6-methylbenzoic acid
CID 84681562
4-(difluoromethoxy)-5-methylbenzene-1,3-dicarbaldehyde
CID 171027705
1-[2-(difluoromethoxy)-3-iodo-4-methylphenyl]ethanone
CID 131629632
ethyl 3-cyano-2-(difluoromethoxy)-6-formylbenzoate
CID 134651548
2-[2-cyano-3-(difluoromethoxy)-4-formylphenyl]-2-hydroxyacetic acid
CID 171014650
ethyl 2-[2-cyano-3-(difluoromethoxy)-4-formylphenyl]acetate
CID 134653788
3-acetyl-2-fluoro-4-methylbenzaldehyde
CID 171010106

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethoxy)-3-formyl-6-methylbenzoic acid?
The IUPAC name of 2-(difluoromethoxy)-3-formyl-6-methylbenzoic acid (CID 171026572) is 2-(difluoromethoxy)-3-formyl-6-methylbenzoic acid.
What is the SMILES notation for 2-(difluoromethoxy)-3-formyl-6-methylbenzoic acid?
The canonical SMILES for 2-(difluoromethoxy)-3-formyl-6-methylbenzoic acid is Cc1ccc(C=O)c(OC(F)F)c1C(=O)O.
What is the InChIKey of 2-(difluoromethoxy)-3-formyl-6-methylbenzoic acid?
The InChIKey is LYEJEMUISDVJIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F2O4/c1-5-2-3-6(4-13)8(16-10(11)12)7(5)9(14)15/h2-4,10H,1H3,(H,14,15).
What are the key properties of 2-(difluoromethoxy)-3-formyl-6-methylbenzoic acid?
2-(difluoromethoxy)-3-formyl-6-methylbenzoic acid has a molecular weight of 230.17 g/mol, XLogP of 2.11, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethoxy)-3-formyl-6-methylbenzoic acid is sourced from PubChem (CID 171026572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).