Methyl 4-cyano-2-(difluoromethyl)-3-methylbenzoate

Name: Methyl 4-cyano-2-(difluoromethyl)-3-methylbenzoate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₁₁H₉F₂NO₂ — CID 134646983

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

IUPACmethyl 4-cyano-2-(difluoromethyl)-3-methylbenzoate

SMILESCOC(=O)c1ccc(C#N)c(C)c1C(F)F

InChIInChI=1S/C11H9F2NO2/c1-6-7(5-14)3-4-8(11(15)16-2)9(6)10(12)13/h3-4,10H,1-2H3

InChIKeyBHKPDCJODCNJLR-UHFFFAOYSA-N

MW225.19 g/mol

LogP2.59

Rot. Bonds2

About Methyl 4-cyano-2-(difluoromethyl)-3-methylbenzoate

Methyl 4-cyano-2-(difluoromethyl)-3-methylbenzoate (PubChem CID 134646983) has the molecular formula C₁₁H₉F₂NO₂ and a molecular weight of 225.19 g/mol. Its IUPAC name is methyl 4-cyano-2-(difluoromethyl)-3-methylbenzoate.

Molecular Properties

Compound Name	Methyl 4-cyano-2-(difluoromethyl)-3-methylbenzoate
PubChem CID	134646983
Molecular Formula	C₁₁H₉F₂NO₂
Molecular Weight	225.19 g/mol
Exact Mass	225.06
IUPAC Name	methyl 4-cyano-2-(difluoromethyl)-3-methylbenzoate
SMILES	COC(=O)c1ccc(C#N)c(C)c1C(F)F
InChI	InChI=1S/C11H9F2NO2/c1-6-7(5-14)3-4-8(11(15)16-2)9(6)10(12)13/h3-4,10H,1-2H3
InChIKey	BHKPDCJODCNJLR-UHFFFAOYSA-N
XLogP	2.59
TPSA	50.09 Å²
H-Bond Donors
H-Bond Acceptors	3
Rotatable Bonds	2
Heavy Atoms	16
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	225.19
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of Methyl 4-cyano-2-(difluoromethyl)-3-methylbenzoate?

The IUPAC name of Methyl 4-cyano-2-(difluoromethyl)-3-methylbenzoate (CID 134646983) is methyl 4-cyano-2-(difluoromethyl)-3-methylbenzoate.

What is the SMILES notation for Methyl 4-cyano-2-(difluoromethyl)-3-methylbenzoate?

The canonical SMILES for Methyl 4-cyano-2-(difluoromethyl)-3-methylbenzoate is COC(=O)c1ccc(C#N)c(C)c1C(F)F.

What is the InChIKey of Methyl 4-cyano-2-(difluoromethyl)-3-methylbenzoate?

The InChIKey is BHKPDCJODCNJLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F2NO2/c1-6-7(5-14)3-4-8(11(15)16-2)9(6)10(12)13/h3-4,10H,1-2H3.

What are the key properties of Methyl 4-cyano-2-(difluoromethyl)-3-methylbenzoate?

Methyl 4-cyano-2-(difluoromethyl)-3-methylbenzoate has a molecular weight of 225.19 g/mol, XLogP of 2.59, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for Methyl 4-cyano-2-(difluoromethyl)-3-methylbenzoate is sourced from PubChem (CID 134646983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 134646983 — identifiers, structure, computed properties (public domain)

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