5,5-difluoro-1-phenylhept-6-en-1-one

C13H14F2O — CID 142267880

IUPAC5,5-difluoro-1-phenylhept-6-en-1-one
SMILESC=CC(F)(F)CCCC(=O)c1ccccc1
InChIInChI=1S/C13H14F2O/c1-2-13(14,15)10-6-9-12(16)11-7-4-3-5-8-11/h2-5,7-8H,1,6,9-10H2
InChIKeyBYZVAAPFFKFVLA-UHFFFAOYSA-N
MW224.25 g/mol
LogP3.86
Rot. Bonds6

About 5,5-difluoro-1-phenylhept-6-en-1-one

5,5-difluoro-1-phenylhept-6-en-1-one (PubChem CID 142267880) has the molecular formula C13H14F2O and a molecular weight of 224.25 g/mol. Its IUPAC name is 5,5-difluoro-1-phenylhept-6-en-1-one.

Molecular Properties

Compound Name5,5-difluoro-1-phenylhept-6-en-1-one
PubChem CID142267880
Molecular FormulaC13H14F2O
Molecular Weight224.25 g/mol
Exact Mass224.10
IUPAC Name5,5-difluoro-1-phenylhept-6-en-1-one
SMILESC=CC(F)(F)CCCC(=O)c1ccccc1
InChIInChI=1S/C13H14F2O/c1-2-13(14,15)10-6-9-12(16)11-7-4-3-5-8-11/h2-5,7-8H,1,6,9-10H2
InChIKeyBYZVAAPFFKFVLA-UHFFFAOYSA-N
XLogP3.86
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.25
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 5,5-difluoro-1-phenylhept-6-en-1-one 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

1,15-diphenylpentadecane-1,15-dione
CID 159981687
12-hydroxy-1-phenyldodecan-1-one
CID 11482778
5-oxo-5-phenylpentanamide
CID 3787245
4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-1-phenylundecan-1-one
CID 11146059
ethane;1-phenylpentan-1-one
CID 143728184
1-phenylheptane-1,6-dione
CID 11333176
1,8-diphenyloctane-1,4,8-trione
CID 140639847
4,4-dihydroxy-1-phenylpentan-1-one
CID 163432539
3,3-dimethyl-1-phenylpent-4-en-1-one
CID 14397690
ethane;3-hydroxy-1-phenylpropan-1-one
CID 90864393
1-phenylheptadecan-1-one
CID 577626
1-phenyloctadecane-1,17-dione
CID 70545901

Frequently Asked Questions

What is the IUPAC name of 5,5-difluoro-1-phenylhept-6-en-1-one?
The IUPAC name of 5,5-difluoro-1-phenylhept-6-en-1-one (CID 142267880) is 5,5-difluoro-1-phenylhept-6-en-1-one.
What is the SMILES notation for 5,5-difluoro-1-phenylhept-6-en-1-one?
The canonical SMILES for 5,5-difluoro-1-phenylhept-6-en-1-one is C=CC(F)(F)CCCC(=O)c1ccccc1.
What is the InChIKey of 5,5-difluoro-1-phenylhept-6-en-1-one?
The InChIKey is BYZVAAPFFKFVLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2O/c1-2-13(14,15)10-6-9-12(16)11-7-4-3-5-8-11/h2-5,7-8H,1,6,9-10H2.
What are the key properties of 5,5-difluoro-1-phenylhept-6-en-1-one?
5,5-difluoro-1-phenylhept-6-en-1-one has a molecular weight of 224.25 g/mol, XLogP of 3.86, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-difluoro-1-phenylhept-6-en-1-one is sourced from PubChem (CID 142267880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).