ethyl 4,4-difluoro-4-phenylbutanoate

C12H14F2O2 — CID 67245996

IUPACethyl 4,4-difluoro-4-phenylbutanoate
SMILESCCOC(=O)CCC(F)(F)c1ccccc1
InChIInChI=1S/C12H14F2O2/c1-2-16-11(15)8-9-12(13,14)10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3
InChIKeyZQSXCFCBUXQYAT-UHFFFAOYSA-N
MW228.24 g/mol
LogP3.12
Rot. Bonds5

About ethyl 4,4-difluoro-4-phenylbutanoate

ethyl 4,4-difluoro-4-phenylbutanoate (PubChem CID 67245996) has the molecular formula C12H14F2O2 and a molecular weight of 228.24 g/mol. Its IUPAC name is ethyl 4,4-difluoro-4-phenylbutanoate.

Molecular Properties

Compound Nameethyl 4,4-difluoro-4-phenylbutanoate
PubChem CID67245996
Molecular FormulaC12H14F2O2
Molecular Weight228.24 g/mol
Exact Mass228.10
IUPAC Nameethyl 4,4-difluoro-4-phenylbutanoate
SMILESCCOC(=O)CCC(F)(F)c1ccccc1
InChIInChI=1S/C12H14F2O2/c1-2-16-11(15)8-9-12(13,14)10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3
InChIKeyZQSXCFCBUXQYAT-UHFFFAOYSA-N
XLogP3.12
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.24
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze ethyl 4,4-difluoro-4-phenylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 4,4-difluoro-4-phenylbutanoate?
The IUPAC name of ethyl 4,4-difluoro-4-phenylbutanoate (CID 67245996) is ethyl 4,4-difluoro-4-phenylbutanoate.
What is the SMILES notation for ethyl 4,4-difluoro-4-phenylbutanoate?
The canonical SMILES for ethyl 4,4-difluoro-4-phenylbutanoate is CCOC(=O)CCC(F)(F)c1ccccc1.
What is the InChIKey of ethyl 4,4-difluoro-4-phenylbutanoate?
The InChIKey is ZQSXCFCBUXQYAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2O2/c1-2-16-11(15)8-9-12(13,14)10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3.
What are the key properties of ethyl 4,4-difluoro-4-phenylbutanoate?
ethyl 4,4-difluoro-4-phenylbutanoate has a molecular weight of 228.24 g/mol, XLogP of 3.12, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,4-difluoro-4-phenylbutanoate is sourced from PubChem (CID 67245996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).