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

C10H8F2O4 — CID 171026428

IUPAC2-(difluoromethoxy)-4-formyl-3-methylbenzoic acid
SMILESCc1c(C=O)ccc(C(=O)O)c1OC(F)F
InChIInChI=1S/C10H8F2O4/c1-5-6(4-13)2-3-7(9(14)15)8(5)16-10(11)12/h2-4,10H,1H3,(H,14,15)
InChIKeyLMJZOTSQSRPOGW-UHFFFAOYSA-N
MW230.17 g/mol
LogP2.11
Rot. Bonds4

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

2-(difluoromethoxy)-4-formyl-3-methylbenzoic acid (PubChem CID 171026428) has the molecular formula C10H8F2O4 and a molecular weight of 230.17 g/mol. Its IUPAC name is 2-(difluoromethoxy)-4-formyl-3-methylbenzoic acid.

Molecular Properties

Compound Name2-(difluoromethoxy)-4-formyl-3-methylbenzoic acid
PubChem CID171026428
Molecular FormulaC10H8F2O4
Molecular Weight230.17 g/mol
Exact Mass230.04
IUPAC Name2-(difluoromethoxy)-4-formyl-3-methylbenzoic acid
SMILESCc1c(C=O)ccc(C(=O)O)c1OC(F)F
InChIInChI=1S/C10H8F2O4/c1-5-6(4-13)2-3-7(9(14)15)8(5)16-10(11)12/h2-4,10H,1H3,(H,14,15)
InChIKeyLMJZOTSQSRPOGW-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'}

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Related Compounds

2-(difluoromethoxy)-3-formyl-6-methylbenzoic acid
CID 171026572
3-(difluoromethoxy)-4-fluoro-2-methylbenzoic acid
CID 131290834
4-formyl-3-hydroxy-2-methylbenzoic acid
CID 118952920
2-(diethylcarbamoyloxy)-4-formyl-3-methylbenzoic acid
CID 54463025
3-(difluoromethoxy)-4-fluoro-2-formylbenzoic acid
CID 171025953
1-[2-(difluoromethoxy)-3-iodo-4-methylphenyl]ethanone
CID 131629632
2-(difluoromethoxy)-3-methoxyterephthalaldehyde
CID 171027843
4-(difluoromethoxy)-2-fluoro-3-methylbenzoic acid
CID 131290840
2-(difluoromethoxy)-3-formyl-5-nitrobenzoic acid
CID 171027609
2-(difluoromethoxy)-5-fluoro-3-methylbenzaldehyde
CID 131378836
3-(difluoromethoxy)-2,4-difluorobenzoic acid
CID 24721065
2-(difluoromethoxy)-3,6-dimethylbenzaldehyde
CID 131525568

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethoxy)-4-formyl-3-methylbenzoic acid?
The IUPAC name of 2-(difluoromethoxy)-4-formyl-3-methylbenzoic acid (CID 171026428) is 2-(difluoromethoxy)-4-formyl-3-methylbenzoic acid.
What is the SMILES notation for 2-(difluoromethoxy)-4-formyl-3-methylbenzoic acid?
The canonical SMILES for 2-(difluoromethoxy)-4-formyl-3-methylbenzoic acid is Cc1c(C=O)ccc(C(=O)O)c1OC(F)F.
What is the InChIKey of 2-(difluoromethoxy)-4-formyl-3-methylbenzoic acid?
The InChIKey is LMJZOTSQSRPOGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F2O4/c1-5-6(4-13)2-3-7(9(14)15)8(5)16-10(11)12/h2-4,10H,1H3,(H,14,15).
What are the key properties of 2-(difluoromethoxy)-4-formyl-3-methylbenzoic acid?
2-(difluoromethoxy)-4-formyl-3-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)-4-formyl-3-methylbenzoic acid is sourced from PubChem (CID 171026428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).