1-[3,5-bis(trifluoromethyl)phenyl]-2,2,3,3,4,4,5,5,5-nonafluoropentan-1-one

C13H3F15O — CID 146008670

IUPAC1-[3,5-bis(trifluoromethyl)phenyl]-2,2,3,3,4,4,5,5,5-nonafluoropentan-1-one
SMILESO=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H3F15O/c14-8(15,11(22,23)12(24,25)13(26,27)28)7(29)4-1-5(9(16,17)18)3-6(2-4)10(19,20)21/h1-3H
InChIKeyVPSXOGBQADSRDY-UHFFFAOYSA-N
MW460.14 g/mol
LogP6.38
Rot. Bonds4

About 1-[3,5-bis(trifluoromethyl)phenyl]-2,2,3,3,4,4,5,5,5-nonafluoropentan-1-one

1-[3,5-bis(trifluoromethyl)phenyl]-2,2,3,3,4,4,5,5,5-nonafluoropentan-1-one (PubChem CID 146008670) has the molecular formula C13H3F15O and a molecular weight of 460.14 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]-2,2,3,3,4,4,5,5,5-nonafluoropentan-1-one.

Molecular Properties

Compound Name1-[3,5-bis(trifluoromethyl)phenyl]-2,2,3,3,4,4,5,5,5-nonafluoropentan-1-one
PubChem CID146008670
Molecular FormulaC13H3F15O
Molecular Weight460.14 g/mol
Exact Mass459.99
IUPAC Name1-[3,5-bis(trifluoromethyl)phenyl]-2,2,3,3,4,4,5,5,5-nonafluoropentan-1-one
SMILESO=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C13H3F15O/c14-8(15,11(22,23)12(24,25)13(26,27)28)7(29)4-1-5(9(16,17)18)3-6(2-4)10(19,20)21/h1-3H
InChIKeyVPSXOGBQADSRDY-UHFFFAOYSA-N
XLogP6.38
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.14
LogP ≤ 56.38
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

2,2,3,3,4,4,5,5,5-nonafluoro-1-(3-fluorophenyl)pentan-1-one
CID 146007001
3,5-bis(trifluoromethyl)benzoic acid;ethane
CID 143967931
copper bis(3,5-bis(trifluoromethyl)benzoate)
CID 102509886
sodium 3,5-bis(trifluoromethyl)benzoate
CID 23682278
3-tert-butyl-5-(trifluoromethyl)benzamide
CID 176746545
1-(3-chloro-4-methylphenyl)-2,2,3,3,4,4,5,5,5-nonafluoropentan-1-one
CID 146005832
2,2,3,3,4,4,5,5,5-nonafluoro-1-(4-propan-2-ylphenyl)pentan-1-one
CID 146007209
2,2,3,3,4,4,5,5,5-nonafluoro-1-(2,4,5-trimethylphenyl)pentan-1-one
CID 146008086
3,5-bis(trifluoromethyl)benzoyl isothiocyanate
CID 16776495
1-[3,5-bis(trifluoromethyl)phenyl]-2-iodoethanone
CID 22138000
N-(1,1,2,2,3,3,4,4,4-nonafluorobutylsulfonyl)-3,5-bis(trifluoromethyl)benzenesulfonamide
CID 167364853
bis[3,5-bis(trifluoromethyl)phenyl]methylidenezirconium(2+)
CID 87101400

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-2,2,3,3,4,4,5,5,5-nonafluoropentan-1-one?
The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]-2,2,3,3,4,4,5,5,5-nonafluoropentan-1-one (CID 146008670) is 1-[3,5-bis(trifluoromethyl)phenyl]-2,2,3,3,4,4,5,5,5-nonafluoropentan-1-one.
What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]-2,2,3,3,4,4,5,5,5-nonafluoropentan-1-one?
The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]-2,2,3,3,4,4,5,5,5-nonafluoropentan-1-one is O=C(c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1-[3,5-bis(trifluoromethyl)phenyl]-2,2,3,3,4,4,5,5,5-nonafluoropentan-1-one?
The InChIKey is VPSXOGBQADSRDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H3F15O/c14-8(15,11(22,23)12(24,25)13(26,27)28)7(29)4-1-5(9(16,17)18)3-6(2-4)10(19,20)21/h1-3H.
What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]-2,2,3,3,4,4,5,5,5-nonafluoropentan-1-one?
1-[3,5-bis(trifluoromethyl)phenyl]-2,2,3,3,4,4,5,5,5-nonafluoropentan-1-one has a molecular weight of 460.14 g/mol, XLogP of 6.38, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(trifluoromethyl)phenyl]-2,2,3,3,4,4,5,5,5-nonafluoropentan-1-one is sourced from PubChem (CID 146008670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).