4,4,5,5,6,6,7,7,7-nonafluoro-2-(4-methylphenyl)-1-phenylheptan-1-one

C20H15F9O — CID 165389851

IUPAC4,4,5,5,6,6,7,7,7-nonafluoro-2-(4-methylphenyl)-1-phenylheptan-1-one
SMILESCc1ccc(C(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)c2ccccc2)cc1
InChIInChI=1S/C20H15F9O/c1-12-7-9-13(10-8-12)15(16(30)14-5-3-2-4-6-14)11-17(21,22)18(23,24)19(25,26)20(27,28)29/h2-10,15H,11H2,1H3
InChIKeyUYANDDCQFDLTPL-UHFFFAOYSA-N
MW442.32 g/mol
LogP6.82
Rot. Bonds7

About 4,4,5,5,6,6,7,7,7-nonafluoro-2-(4-methylphenyl)-1-phenylheptan-1-one

4,4,5,5,6,6,7,7,7-nonafluoro-2-(4-methylphenyl)-1-phenylheptan-1-one (PubChem CID 165389851) has the molecular formula C20H15F9O and a molecular weight of 442.32 g/mol. Its IUPAC name is 4,4,5,5,6,6,7,7,7-nonafluoro-2-(4-methylphenyl)-1-phenylheptan-1-one.

Molecular Properties

Compound Name4,4,5,5,6,6,7,7,7-nonafluoro-2-(4-methylphenyl)-1-phenylheptan-1-one
PubChem CID165389851
Molecular FormulaC20H15F9O
Molecular Weight442.32 g/mol
Exact Mass442.10
IUPAC Name4,4,5,5,6,6,7,7,7-nonafluoro-2-(4-methylphenyl)-1-phenylheptan-1-one
SMILESCc1ccc(C(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)c2ccccc2)cc1
InChIInChI=1S/C20H15F9O/c1-12-7-9-13(10-8-12)15(16(30)14-5-3-2-4-6-14)11-17(21,22)18(23,24)19(25,26)20(27,28)29/h2-10,15H,11H2,1H3
InChIKeyUYANDDCQFDLTPL-UHFFFAOYSA-N
XLogP6.82
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.32
LogP ≤ 56.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4,4,5,5,6,6,7,7,7-nonafluoro-2-(4-methoxyphenyl)-1-phenylheptan-1-one
CID 165389854
2-(4-methylphenyl)-1-phenylpentan-1-one
CID 134967757
3,3,4,4,5,5,6,6,7,7,7-undecafluoro-1-(4-methylphenyl)heptan-1-ol
CID 156764052
4,4-dimethyl-1,2-diphenylpentan-1-one
CID 78133328
ethyl 2,2-difluoro-5-oxo-4,5-diphenylpentanoate
CID 164684537
(2S,3R)-3-hydroxy-2-methyl-3-(4-methylphenyl)-1-phenylpropan-1-one
CID 12759347
1,2-diphenylpentane-1,4-dione
CID 13184730
3,3,4,4,5,5,5-heptafluoro-2-hydroxy-1-phenylpentan-1-one
CID 101051486
(2S)-4,4,4-trifluoro-1-(4-methoxyphenyl)-2-phenylbutan-1-one
CID 129404550
3-(4-methylphenyl)-1-phenylpentane-1,4-dione
CID 53348977
1-(4-methylphenyl)-3-[4-[3-(4-methylphenyl)-3-oxo-2-phenylpropyl]piperazin-1-yl]-2-phenylpropan-1-one
CID 71344000
4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-1-phenylundecan-1-one
CID 11146059

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5,6,6,7,7,7-nonafluoro-2-(4-methylphenyl)-1-phenylheptan-1-one?
The IUPAC name of 4,4,5,5,6,6,7,7,7-nonafluoro-2-(4-methylphenyl)-1-phenylheptan-1-one (CID 165389851) is 4,4,5,5,6,6,7,7,7-nonafluoro-2-(4-methylphenyl)-1-phenylheptan-1-one.
What is the SMILES notation for 4,4,5,5,6,6,7,7,7-nonafluoro-2-(4-methylphenyl)-1-phenylheptan-1-one?
The canonical SMILES for 4,4,5,5,6,6,7,7,7-nonafluoro-2-(4-methylphenyl)-1-phenylheptan-1-one is Cc1ccc(C(CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)c2ccccc2)cc1.
What is the InChIKey of 4,4,5,5,6,6,7,7,7-nonafluoro-2-(4-methylphenyl)-1-phenylheptan-1-one?
The InChIKey is UYANDDCQFDLTPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F9O/c1-12-7-9-13(10-8-12)15(16(30)14-5-3-2-4-6-14)11-17(21,22)18(23,24)19(25,26)20(27,28)29/h2-10,15H,11H2,1H3.
What are the key properties of 4,4,5,5,6,6,7,7,7-nonafluoro-2-(4-methylphenyl)-1-phenylheptan-1-one?
4,4,5,5,6,6,7,7,7-nonafluoro-2-(4-methylphenyl)-1-phenylheptan-1-one has a molecular weight of 442.32 g/mol, XLogP of 6.82, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5,6,6,7,7,7-nonafluoro-2-(4-methylphenyl)-1-phenylheptan-1-one is sourced from PubChem (CID 165389851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).