1-(2,6-difluorophenyl)octan-1-one

C14H18F2O — CID 79522078

IUPAC1-(2,6-difluorophenyl)octan-1-one
SMILESCCCCCCCC(=O)c1c(F)cccc1F
InChIInChI=1S/C14H18F2O/c1-2-3-4-5-6-10-13(17)14-11(15)8-7-9-12(14)16/h7-9H,2-6,10H2,1H3
InChIKeyXWWIKMGTDJRUIZ-UHFFFAOYSA-N
MW240.29 g/mol
LogP4.51
Rot. Bonds7

About 1-(2,6-difluorophenyl)octan-1-one

1-(2,6-difluorophenyl)octan-1-one (PubChem CID 79522078) has the molecular formula C14H18F2O and a molecular weight of 240.29 g/mol. Its IUPAC name is 1-(2,6-difluorophenyl)octan-1-one.

Molecular Properties

Compound Name1-(2,6-difluorophenyl)octan-1-one
PubChem CID79522078
Molecular FormulaC14H18F2O
Molecular Weight240.29 g/mol
Exact Mass240.13
IUPAC Name1-(2,6-difluorophenyl)octan-1-one
SMILESCCCCCCCC(=O)c1c(F)cccc1F
InChIInChI=1S/C14H18F2O/c1-2-3-4-5-6-10-13(17)14-11(15)8-7-9-12(14)16/h7-9H,2-6,10H2,1H3
InChIKeyXWWIKMGTDJRUIZ-UHFFFAOYSA-N
XLogP4.51
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.29
LogP ≤ 54.51
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-(2,4,6-trifluorophenyl)hexan-1-one
CID 43160560
1-(2,6-dimethylphenyl)nonan-1-one
CID 114026790
5-bromo-1-(2,6-difluorophenyl)pentan-1-one
CID 146010071
1-(2,6-dichlorophenyl)heptan-1-one
CID 114966663
methyl 2,6-difluorobenzoate;tricosane
CID 174987111
1-(2,6-dimethoxyphenyl)decan-1-one
CID 114966448
1-(2-amino-3-fluorophenyl)hexan-1-one
CID 116597714
1-(2,6-difluorophenyl)-2-[methyl(pentyl)amino]ethanone
CID 43796028
1-(2,6-difluorophenyl)hexane-1,3-dione
CID 61393364
1-(2-amino-6-fluorophenyl)butan-1-one
CID 58906429
5-amino-1-(2,6-difluorophenyl)hexan-1-one
CID 116610101
2-(dibutylamino)-1-(2,6-difluorophenyl)ethanone
CID 43227933

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-difluorophenyl)octan-1-one?
The IUPAC name of 1-(2,6-difluorophenyl)octan-1-one (CID 79522078) is 1-(2,6-difluorophenyl)octan-1-one.
What is the SMILES notation for 1-(2,6-difluorophenyl)octan-1-one?
The canonical SMILES for 1-(2,6-difluorophenyl)octan-1-one is CCCCCCCC(=O)c1c(F)cccc1F.
What is the InChIKey of 1-(2,6-difluorophenyl)octan-1-one?
The InChIKey is XWWIKMGTDJRUIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2O/c1-2-3-4-5-6-10-13(17)14-11(15)8-7-9-12(14)16/h7-9H,2-6,10H2,1H3.
What are the key properties of 1-(2,6-difluorophenyl)octan-1-one?
1-(2,6-difluorophenyl)octan-1-one has a molecular weight of 240.29 g/mol, XLogP of 4.51, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-difluorophenyl)octan-1-one is sourced from PubChem (CID 79522078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).