Methyl 2-(bromomethyl)-6-cyano-3-(difluoromethyl)benzoate

Name: Methyl 2-(bromomethyl)-6-cyano-3-(difluoromethyl)benzoate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₁₁H₈BrF₂NO₂ — CID 134645913

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

IUPACmethyl 2-(bromomethyl)-6-cyano-3-(difluoromethyl)benzoate

SMILESCOC(=O)c1c(C#N)ccc(C(F)F)c1CBr

InChIInChI=1S/C11H8BrF2NO2/c1-17-11(16)9-6(5-15)2-3-7(10(13)14)8(9)4-12/h2-3,10H,4H2,1H3

InChIKeyVFYMHSONWHPONW-UHFFFAOYSA-N

MW304.09 g/mol

LogP3.18

Rot. Bonds3

About Methyl 2-(bromomethyl)-6-cyano-3-(difluoromethyl)benzoate

Methyl 2-(bromomethyl)-6-cyano-3-(difluoromethyl)benzoate (PubChem CID 134645913) has the molecular formula C₁₁H₈BrF₂NO₂ and a molecular weight of 304.09 g/mol. Its IUPAC name is methyl 2-(bromomethyl)-6-cyano-3-(difluoromethyl)benzoate.

Molecular Properties

Compound Name	Methyl 2-(bromomethyl)-6-cyano-3-(difluoromethyl)benzoate
PubChem CID	134645913
Molecular Formula	C₁₁H₈BrF₂NO₂
Molecular Weight	304.09 g/mol
Exact Mass	302.97
IUPAC Name	methyl 2-(bromomethyl)-6-cyano-3-(difluoromethyl)benzoate
SMILES	COC(=O)c1c(C#N)ccc(C(F)F)c1CBr
InChI	InChI=1S/C11H8BrF2NO2/c1-17-11(16)9-6(5-15)2-3-7(10(13)14)8(9)4-12/h2-3,10H,4H2,1H3
InChIKey	VFYMHSONWHPONW-UHFFFAOYSA-N
XLogP	3.18
TPSA	50.09 Å²
H-Bond Donors
H-Bond Acceptors	3
Rotatable Bonds	3
Heavy Atoms	17
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	304.09
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Methyl 2-(bromomethyl)-6-cyano-3-(difluoromethyl)benzoate?

The IUPAC name of Methyl 2-(bromomethyl)-6-cyano-3-(difluoromethyl)benzoate (CID 134645913) is methyl 2-(bromomethyl)-6-cyano-3-(difluoromethyl)benzoate.

What is the SMILES notation for Methyl 2-(bromomethyl)-6-cyano-3-(difluoromethyl)benzoate?

The canonical SMILES for Methyl 2-(bromomethyl)-6-cyano-3-(difluoromethyl)benzoate is COC(=O)c1c(C#N)ccc(C(F)F)c1CBr.

What is the InChIKey of Methyl 2-(bromomethyl)-6-cyano-3-(difluoromethyl)benzoate?

The InChIKey is VFYMHSONWHPONW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrF2NO2/c1-17-11(16)9-6(5-15)2-3-7(10(13)14)8(9)4-12/h2-3,10H,4H2,1H3.

What are the key properties of Methyl 2-(bromomethyl)-6-cyano-3-(difluoromethyl)benzoate?

Methyl 2-(bromomethyl)-6-cyano-3-(difluoromethyl)benzoate has a molecular weight of 304.09 g/mol, XLogP of 3.18, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for Methyl 2-(bromomethyl)-6-cyano-3-(difluoromethyl)benzoate is sourced from PubChem (CID 134645913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 134645913 — identifiers, structure, computed properties (public domain)

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