ethyl 4-cyano-2-(2,4-difluorophenyl)-2-methylbutanoate

C14H15F2NO2 — CID 117049641

IUPACethyl 4-cyano-2-(2,4-difluorophenyl)-2-methylbutanoate
SMILESCCOC(=O)C(C)(CCC#N)c1ccc(F)cc1F
InChIInChI=1S/C14H15F2NO2/c1-3-19-13(18)14(2,7-4-8-17)11-6-5-10(15)9-12(11)16/h5-6,9H,3-4,7H2,1-2H3
InChIKeyCBUSUZHINGSQHV-UHFFFAOYSA-N
MW267.27 g/mol
LogP3.09
Rot. Bonds5

About ethyl 4-cyano-2-(2,4-difluorophenyl)-2-methylbutanoate

ethyl 4-cyano-2-(2,4-difluorophenyl)-2-methylbutanoate (PubChem CID 117049641) has the molecular formula C14H15F2NO2 and a molecular weight of 267.27 g/mol. Its IUPAC name is ethyl 4-cyano-2-(2,4-difluorophenyl)-2-methylbutanoate.

Molecular Properties

Compound Nameethyl 4-cyano-2-(2,4-difluorophenyl)-2-methylbutanoate
PubChem CID117049641
Molecular FormulaC14H15F2NO2
Molecular Weight267.27 g/mol
Exact Mass267.11
IUPAC Nameethyl 4-cyano-2-(2,4-difluorophenyl)-2-methylbutanoate
SMILESCCOC(=O)C(C)(CCC#N)c1ccc(F)cc1F
InChIInChI=1S/C14H15F2NO2/c1-3-19-13(18)14(2,7-4-8-17)11-6-5-10(15)9-12(11)16/h5-6,9H,3-4,7H2,1-2H3
InChIKeyCBUSUZHINGSQHV-UHFFFAOYSA-N
XLogP3.09
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.27
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl 4-cyano-2-(2,4-difluorophenyl)-2-methylbutanoate 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 4-amino-2-(2,4-difluorophenyl)-2-methylbutanoate
CID 117049865
ethyl 4-cyano-2-methyl-2-(2,3,4,5,6-pentafluorophenyl)butanoate
CID 117049634
ethyl 4-amino-2-(4-amino-2-fluorophenyl)-2-methylbutanoate
CID 117049885
ethyl 2-(2,4-difluorophenyl)-2,3-dimethylbutanoate
CID 117047913
ethyl 2-(4-bromophenyl)-4-cyano-2-methylbutanoate
CID 117049674
ethyl 3-(2,4-difluorophenyl)-3-hydroxybutanoate
CID 55071402
ethyl (3S)-3-amino-3-(2,4-difluorophenyl)butanoate
CID 67025344
ethyl 2-(2,4-difluorophenyl)-2-(prop-2-ynylamino)propanoate
CID 62364969
ethyl 2-(4-bromo-2-fluorophenyl)-2-methylbutanoate
CID 117047713
ethyl 3-(2,4-difluorophenyl)-3-(ethylamino)butanoate
CID 65233544
ethyl 4-cyano-2,2-diphenylbutanoate
CID 67358715
ethyl 2-(2,4-difluoroanilino)-2-methylpropanoate
CID 115128672

Frequently Asked Questions

What is the IUPAC name of ethyl 4-cyano-2-(2,4-difluorophenyl)-2-methylbutanoate?
The IUPAC name of ethyl 4-cyano-2-(2,4-difluorophenyl)-2-methylbutanoate (CID 117049641) is ethyl 4-cyano-2-(2,4-difluorophenyl)-2-methylbutanoate.
What is the SMILES notation for ethyl 4-cyano-2-(2,4-difluorophenyl)-2-methylbutanoate?
The canonical SMILES for ethyl 4-cyano-2-(2,4-difluorophenyl)-2-methylbutanoate is CCOC(=O)C(C)(CCC#N)c1ccc(F)cc1F.
What is the InChIKey of ethyl 4-cyano-2-(2,4-difluorophenyl)-2-methylbutanoate?
The InChIKey is CBUSUZHINGSQHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F2NO2/c1-3-19-13(18)14(2,7-4-8-17)11-6-5-10(15)9-12(11)16/h5-6,9H,3-4,7H2,1-2H3.
What are the key properties of ethyl 4-cyano-2-(2,4-difluorophenyl)-2-methylbutanoate?
ethyl 4-cyano-2-(2,4-difluorophenyl)-2-methylbutanoate has a molecular weight of 267.27 g/mol, XLogP of 3.09, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-cyano-2-(2,4-difluorophenyl)-2-methylbutanoate is sourced from PubChem (CID 117049641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).