1-(3,4-difluorophenyl)heptan-1-one

C13H16F2O — CID 62622808

IUPAC1-(3,4-difluorophenyl)heptan-1-one
SMILESCCCCCCC(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C13H16F2O/c1-2-3-4-5-6-13(16)10-7-8-11(14)12(15)9-10/h7-9H,2-6H2,1H3
InChIKeyINRBJQAWKBMNEZ-UHFFFAOYSA-N
MW226.27 g/mol
LogP4.12
Rot. Bonds6

About 1-(3,4-difluorophenyl)heptan-1-one

1-(3,4-difluorophenyl)heptan-1-one (PubChem CID 62622808) has the molecular formula C13H16F2O and a molecular weight of 226.27 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)heptan-1-one.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)heptan-1-one
PubChem CID62622808
Molecular FormulaC13H16F2O
Molecular Weight226.27 g/mol
Exact Mass226.12
IUPAC Name1-(3,4-difluorophenyl)heptan-1-one
SMILESCCCCCCC(=O)c1ccc(F)c(F)c1
InChIInChI=1S/C13H16F2O/c1-2-3-4-5-6-13(16)10-7-8-11(14)12(15)9-10/h7-9H,2-6H2,1H3
InChIKeyINRBJQAWKBMNEZ-UHFFFAOYSA-N
XLogP4.12
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(4-fluoro-3-methylphenyl)octan-1-one
CID 55186778
1-(3-fluoro-4-methylphenyl)decan-1-one
CID 55186019
1-(3-fluoro-4-methoxyphenyl)undecan-1-one
CID 22446418
1-(4-fluoro-3-methoxyphenyl)decan-1-one
CID 114966463
1-(4-tetradecanoylphenyl)tetradecan-1-one
CID 59518381
1-(4-chlorophenyl)heptan-1-one
CID 12510889
4-amino-1-(3,4-difluorophenyl)butan-1-one
CID 82341709
1-(4-chlorophenyl)octadecan-1-one
CID 3660100
1-(3,4-difluorophenyl)-4-hydroxybutan-1-one
CID 82112355
1-(4-fluoro-3-methylphenyl)pentan-1-one
CID 62619864
1-(3,4-difluorophenyl)-4-methoxybutan-1-one
CID 62622615
1-(3-bromo-4-fluorophenyl)pentan-1-one
CID 79736061

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)heptan-1-one?
The IUPAC name of 1-(3,4-difluorophenyl)heptan-1-one (CID 62622808) is 1-(3,4-difluorophenyl)heptan-1-one.
What is the SMILES notation for 1-(3,4-difluorophenyl)heptan-1-one?
The canonical SMILES for 1-(3,4-difluorophenyl)heptan-1-one is CCCCCCC(=O)c1ccc(F)c(F)c1.
What is the InChIKey of 1-(3,4-difluorophenyl)heptan-1-one?
The InChIKey is INRBJQAWKBMNEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2O/c1-2-3-4-5-6-13(16)10-7-8-11(14)12(15)9-10/h7-9H,2-6H2,1H3.
What are the key properties of 1-(3,4-difluorophenyl)heptan-1-one?
1-(3,4-difluorophenyl)heptan-1-one has a molecular weight of 226.27 g/mol, XLogP of 4.12, 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)heptan-1-one is sourced from PubChem (CID 62622808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).