ethyl 2-[2-cyano-3-(difluoromethyl)-4-fluorophenyl]acetate

C12H10F3NO2 — CID 134654457

IUPACethyl 2-[2-cyano-3-(difluoromethyl)-4-fluorophenyl]acetate
SMILESCCOC(=O)Cc1ccc(F)c(C(F)F)c1C#N
InChIInChI=1S/C12H10F3NO2/c1-2-18-10(17)5-7-3-4-9(13)11(12(14)15)8(7)6-16/h3-4,12H,2,5H2,1H3
InChIKeyKVLOZYWUUPUNIU-UHFFFAOYSA-N
MW257.21 g/mol
LogP2.74
Rot. Bonds4

About ethyl 2-[2-cyano-3-(difluoromethyl)-4-fluorophenyl]acetate

ethyl 2-[2-cyano-3-(difluoromethyl)-4-fluorophenyl]acetate (PubChem CID 134654457) has the molecular formula C12H10F3NO2 and a molecular weight of 257.21 g/mol. Its IUPAC name is ethyl 2-[2-cyano-3-(difluoromethyl)-4-fluorophenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-cyano-3-(difluoromethyl)-4-fluorophenyl]acetate
PubChem CID134654457
Molecular FormulaC12H10F3NO2
Molecular Weight257.21 g/mol
Exact Mass257.07
IUPAC Nameethyl 2-[2-cyano-3-(difluoromethyl)-4-fluorophenyl]acetate
SMILESCCOC(=O)Cc1ccc(F)c(C(F)F)c1C#N
InChIInChI=1S/C12H10F3NO2/c1-2-18-10(17)5-7-3-4-9(13)11(12(14)15)8(7)6-16/h3-4,12H,2,5H2,1H3
InChIKeyKVLOZYWUUPUNIU-UHFFFAOYSA-N
XLogP2.74
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.21
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl 2-[2-cyano-3-(difluoromethyl)-4-fluorophenyl]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-[4-(bromomethyl)-2-cyano-3-(difluoromethyl)phenyl]acetate
CID 134652609
ethyl 2-[4-(chloromethyl)-2-cyano-3-(difluoromethyl)phenyl]acetate
CID 134633310
ethyl 2-[3-cyano-2-(difluoromethyl)-4-methoxyphenyl]acetate
CID 134654817
ethyl 2-[3-(bromomethyl)-2-cyano-4-fluorophenyl]acetate
CID 134652808
ethyl 2-[2-bromo-3-cyano-4-(difluoromethyl)phenyl]acetate
CID 134652452
ethyl 2-[2-bromo-4-cyano-3-(difluoromethyl)phenyl]acetate
CID 146675902
ethyl 2-(2-cyano-3-fluoro-4-methoxyphenyl)acetate
CID 134653984
ethyl 2-(3-cyano-4-fluoro-2-nitrophenyl)acetate
CID 134653632
ethyl 2-[3-chloro-2-cyano-4-(difluoromethoxy)phenyl]acetate
CID 134653100
ethyl 2-[2-cyano-4-(difluoromethoxy)-3-sulfanylphenyl]acetate
CID 134640236
ethyl 2-[6-(chloromethyl)-4-cyano-5-(difluoromethyl)-3-pyridinyl]acetate
CID 133106349
ethyl 2-(2-cyano-3-fluoro-6-methylphenyl)acetate
CID 134615064

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-cyano-3-(difluoromethyl)-4-fluorophenyl]acetate?
The IUPAC name of ethyl 2-[2-cyano-3-(difluoromethyl)-4-fluorophenyl]acetate (CID 134654457) is ethyl 2-[2-cyano-3-(difluoromethyl)-4-fluorophenyl]acetate.
What is the SMILES notation for ethyl 2-[2-cyano-3-(difluoromethyl)-4-fluorophenyl]acetate?
The canonical SMILES for ethyl 2-[2-cyano-3-(difluoromethyl)-4-fluorophenyl]acetate is CCOC(=O)Cc1ccc(F)c(C(F)F)c1C#N.
What is the InChIKey of ethyl 2-[2-cyano-3-(difluoromethyl)-4-fluorophenyl]acetate?
The InChIKey is KVLOZYWUUPUNIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F3NO2/c1-2-18-10(17)5-7-3-4-9(13)11(12(14)15)8(7)6-16/h3-4,12H,2,5H2,1H3.
What are the key properties of ethyl 2-[2-cyano-3-(difluoromethyl)-4-fluorophenyl]acetate?
ethyl 2-[2-cyano-3-(difluoromethyl)-4-fluorophenyl]acetate has a molecular weight of 257.21 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-cyano-3-(difluoromethyl)-4-fluorophenyl]acetate is sourced from PubChem (CID 134654457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).