ethyl 4-(4,4-difluoropentanoyl)benzoate

C14H16F2O3 — CID 175280230

IUPACethyl 4-(4,4-difluoropentanoyl)benzoate
SMILESCCOC(=O)c1ccc(C(=O)CCC(C)(F)F)cc1
InChIInChI=1S/C14H16F2O3/c1-3-19-13(18)11-6-4-10(5-7-11)12(17)8-9-14(2,15)16/h4-7H,3,8-9H2,1-2H3
InChIKeyLULIJCAPGAUEHQ-UHFFFAOYSA-N
MW270.27 g/mol
LogP3.48
Rot. Bonds6

About ethyl 4-(4,4-difluoropentanoyl)benzoate

ethyl 4-(4,4-difluoropentanoyl)benzoate (PubChem CID 175280230) has the molecular formula C14H16F2O3 and a molecular weight of 270.27 g/mol. Its IUPAC name is ethyl 4-(4,4-difluoropentanoyl)benzoate.

Molecular Properties

Compound Nameethyl 4-(4,4-difluoropentanoyl)benzoate
PubChem CID175280230
Molecular FormulaC14H16F2O3
Molecular Weight270.27 g/mol
Exact Mass270.11
IUPAC Nameethyl 4-(4,4-difluoropentanoyl)benzoate
SMILESCCOC(=O)c1ccc(C(=O)CCC(C)(F)F)cc1
InChIInChI=1S/C14H16F2O3/c1-3-19-13(18)11-6-4-10(5-7-11)12(17)8-9-14(2,15)16/h4-7H,3,8-9H2,1-2H3
InChIKeyLULIJCAPGAUEHQ-UHFFFAOYSA-N
XLogP3.48
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.27
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl 4-(4,4-difluoropentanoyl)benzoate 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

6-(4-ethoxycarbonylphenyl)-6-oxohexanoic acid
CID 131863189
ethyl 4-(5-ethoxy-4-methyl-5-oxopentanoyl)benzoate
CID 166923752
ethyl 4-(4-ethoxycarbonylbenzoyl)benzoate
CID 11110194
ethyl 4-aminobenzoate;2,2,2-trifluoroethanol
CID 158787632
ethyl 4-[2-(4-methylphenyl)acetyl]benzoate
CID 15182973
ethyl 4-fluorobenzoate;hydrochloride
CID 175130638
ethyl 4-methylbenzoate;hydrochloride
CID 172804692
ethane;ethyl 4-methylbenzoate
CID 142095143
ethyl 4-aminobenzoate
CID 2337
ethyl 4-[4,5,5,5-tetrafluoro-2-hydroxy-4-(trifluoromethyl)pentan-2-yl]benzoate
CID 156764727
ethyl 4-difluoroboranylbenzoate
CID 59157456
ethyl 4-(1-amino-2,2-dimethylpropyl)benzoate
CID 58417255

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4,4-difluoropentanoyl)benzoate?
The IUPAC name of ethyl 4-(4,4-difluoropentanoyl)benzoate (CID 175280230) is ethyl 4-(4,4-difluoropentanoyl)benzoate.
What is the SMILES notation for ethyl 4-(4,4-difluoropentanoyl)benzoate?
The canonical SMILES for ethyl 4-(4,4-difluoropentanoyl)benzoate is CCOC(=O)c1ccc(C(=O)CCC(C)(F)F)cc1.
What is the InChIKey of ethyl 4-(4,4-difluoropentanoyl)benzoate?
The InChIKey is LULIJCAPGAUEHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F2O3/c1-3-19-13(18)11-6-4-10(5-7-11)12(17)8-9-14(2,15)16/h4-7H,3,8-9H2,1-2H3.
What are the key properties of ethyl 4-(4,4-difluoropentanoyl)benzoate?
ethyl 4-(4,4-difluoropentanoyl)benzoate has a molecular weight of 270.27 g/mol, XLogP of 3.48, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4,4-difluoropentanoyl)benzoate is sourced from PubChem (CID 175280230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).