ethyl 2-[3-(bromomethyl)-6-cyano-2-(difluoromethyl)phenyl]acetate

C13H12BrF2NO2 — CID 134655075

IUPACethyl 2-[3-(bromomethyl)-6-cyano-2-(difluoromethyl)phenyl]acetate
SMILESCCOC(=O)Cc1c(C#N)ccc(CBr)c1C(F)F
InChIInChI=1S/C13H12BrF2NO2/c1-2-19-11(18)5-10-9(7-17)4-3-8(6-14)12(10)13(15)16/h3-4,13H,2,5-6H2,1H3
InChIKeyXJTQILABYWJQDW-UHFFFAOYSA-N
MW332.14 g/mol
LogP3.50
Rot. Bonds5

About ethyl 2-[3-(bromomethyl)-6-cyano-2-(difluoromethyl)phenyl]acetate

ethyl 2-[3-(bromomethyl)-6-cyano-2-(difluoromethyl)phenyl]acetate (PubChem CID 134655075) has the molecular formula C13H12BrF2NO2 and a molecular weight of 332.14 g/mol. Its IUPAC name is ethyl 2-[3-(bromomethyl)-6-cyano-2-(difluoromethyl)phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-(bromomethyl)-6-cyano-2-(difluoromethyl)phenyl]acetate
PubChem CID134655075
Molecular FormulaC13H12BrF2NO2
Molecular Weight332.14 g/mol
Exact Mass331.00
IUPAC Nameethyl 2-[3-(bromomethyl)-6-cyano-2-(difluoromethyl)phenyl]acetate
SMILESCCOC(=O)Cc1c(C#N)ccc(CBr)c1C(F)F
InChIInChI=1S/C13H12BrF2NO2/c1-2-19-11(18)5-10-9(7-17)4-3-8(6-14)12(10)13(15)16/h3-4,13H,2,5-6H2,1H3
InChIKeyXJTQILABYWJQDW-UHFFFAOYSA-N
XLogP3.50
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.14
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethyl 2-[3-(bromomethyl)-6-cyano-2-(difluoromethyl)phenyl]acetate 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

ethyl 2-[2-(bromomethyl)-4-cyano-3-(difluoromethyl)phenyl]acetate
CID 134652805
ethyl 2-[4-(bromomethyl)-2-cyano-3-(difluoromethyl)phenyl]acetate
CID 134652609
ethyl 2-[2-bromo-4-cyano-3-(difluoromethyl)phenyl]acetate
CID 146675902
ethyl 2-[3-cyano-2-(difluoromethyl)-6-hydroxyphenyl]acetate
CID 134654452
ethyl 2-[6-(bromomethyl)-3-cyano-2-(trifluoromethyl)phenyl]acetate
CID 134653010
ethyl 2-[3-cyano-2-(difluoromethyl)-6-methoxyphenyl]acetate
CID 134654469
ethyl 2-(2-bromo-6-cyano-3-ethylphenyl)acetate
CID 134652473
ethyl 2-[3-cyano-6-(difluoromethyl)-2-hydroxyphenyl]acetate
CID 134654833
2-[6-cyano-2-(difluoromethyl)-3-ethylphenyl]acetic acid
CID 134615287
ethyl 2-[6-cyano-3-(difluoromethyl)-2-(trifluoromethyl)phenyl]acetate
CID 134653687
ethyl 2-[2-chloro-5-cyano-3-(difluoromethyl)-4-pyridinyl]acetate
CID 134676476
ethyl 2-[3-cyano-6-ethyl-2-(hydroxymethyl)phenyl]acetate
CID 134614587

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(bromomethyl)-6-cyano-2-(difluoromethyl)phenyl]acetate?
The IUPAC name of ethyl 2-[3-(bromomethyl)-6-cyano-2-(difluoromethyl)phenyl]acetate (CID 134655075) is ethyl 2-[3-(bromomethyl)-6-cyano-2-(difluoromethyl)phenyl]acetate.
What is the SMILES notation for ethyl 2-[3-(bromomethyl)-6-cyano-2-(difluoromethyl)phenyl]acetate?
The canonical SMILES for ethyl 2-[3-(bromomethyl)-6-cyano-2-(difluoromethyl)phenyl]acetate is CCOC(=O)Cc1c(C#N)ccc(CBr)c1C(F)F.
What is the InChIKey of ethyl 2-[3-(bromomethyl)-6-cyano-2-(difluoromethyl)phenyl]acetate?
The InChIKey is XJTQILABYWJQDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrF2NO2/c1-2-19-11(18)5-10-9(7-17)4-3-8(6-14)12(10)13(15)16/h3-4,13H,2,5-6H2,1H3.
What are the key properties of ethyl 2-[3-(bromomethyl)-6-cyano-2-(difluoromethyl)phenyl]acetate?
ethyl 2-[3-(bromomethyl)-6-cyano-2-(difluoromethyl)phenyl]acetate has a molecular weight of 332.14 g/mol, XLogP of 3.50, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(bromomethyl)-6-cyano-2-(difluoromethyl)phenyl]acetate is sourced from PubChem (CID 134655075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).