1-(3,4-difluorophenyl)hept-6-en-2-one

C13H14F2O — CID 114974843

IUPAC1-(3,4-difluorophenyl)hept-6-en-2-one
SMILESC=CCCCC(=O)Cc1ccc(F)c(F)c1
InChIInChI=1S/C13H14F2O/c1-2-3-4-5-11(16)8-10-6-7-12(14)13(15)9-10/h2,6-7,9H,1,3-5,8H2
InChIKeyIXFZOAAHPQPMBN-UHFFFAOYSA-N
MW224.25 g/mol
LogP3.43
Rot. Bonds6

About 1-(3,4-difluorophenyl)hept-6-en-2-one

1-(3,4-difluorophenyl)hept-6-en-2-one (PubChem CID 114974843) has the molecular formula C13H14F2O and a molecular weight of 224.25 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)hept-6-en-2-one.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)hept-6-en-2-one
PubChem CID114974843
Molecular FormulaC13H14F2O
Molecular Weight224.25 g/mol
Exact Mass224.10
IUPAC Name1-(3,4-difluorophenyl)hept-6-en-2-one
SMILESC=CCCCC(=O)Cc1ccc(F)c(F)c1
InChIInChI=1S/C13H14F2O/c1-2-3-4-5-11(16)8-10-6-7-12(14)13(15)9-10/h2,6-7,9H,1,3-5,8H2
InChIKeyIXFZOAAHPQPMBN-UHFFFAOYSA-N
XLogP3.43
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 ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-(3,4-difluorophenyl)hept-6-en-2-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-(3,4-difluorophenyl)-6-methylheptan-2-one
CID 115795494
1-(3,5-difluorophenyl)non-8-en-2-one
CID 107008185
1-(3,4-difluorophenyl)-5-ethoxypentan-2-one
CID 105124613
1-(3,4-difluorophenyl)-5-(propan-2-ylamino)pentan-2-one
CID 116558289
methyl 5-(3,4-difluorophenyl)-4-oxopentanoate
CID 63899481
1-(3,4-difluorophenyl)hept-5-yn-2-one
CID 115801681
7-tert-butylsulfonyl-1-(3,4-difluorophenyl)heptan-2-one
CID 58144291
1-(3-bromophenyl)non-8-en-2-one
CID 107008172
1-(3,4-difluorophenyl)-3-(4-methylphenyl)propan-2-one
CID 82920094
1-(3,4-difluorophenyl)-4-(2,2,2-trifluoroethoxy)butan-2-one
CID 103146757
7-amino-1-(3,4-difluorophenyl)-5-methylheptan-2-one
CID 116581720
6-amino-1-(3,4-difluorophenyl)-5-methylhexan-2-one
CID 116607655

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)hept-6-en-2-one?
The IUPAC name of 1-(3,4-difluorophenyl)hept-6-en-2-one (CID 114974843) is 1-(3,4-difluorophenyl)hept-6-en-2-one.
What is the SMILES notation for 1-(3,4-difluorophenyl)hept-6-en-2-one?
The canonical SMILES for 1-(3,4-difluorophenyl)hept-6-en-2-one is C=CCCCC(=O)Cc1ccc(F)c(F)c1.
What is the InChIKey of 1-(3,4-difluorophenyl)hept-6-en-2-one?
The InChIKey is IXFZOAAHPQPMBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F2O/c1-2-3-4-5-11(16)8-10-6-7-12(14)13(15)9-10/h2,6-7,9H,1,3-5,8H2.
What are the key properties of 1-(3,4-difluorophenyl)hept-6-en-2-one?
1-(3,4-difluorophenyl)hept-6-en-2-one has a molecular weight of 224.25 g/mol, XLogP of 3.43, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)hept-6-en-2-one is sourced from PubChem (CID 114974843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).