1-(4-tert-butylphenyl)-5,5,5-trifluoropentan-1-one

C15H19F3O — CID 115792152

IUPAC1-(4-tert-butylphenyl)-5,5,5-trifluoropentan-1-one
SMILESCC(C)(C)c1ccc(C(=O)CCCC(F)(F)F)cc1
InChIInChI=1S/C15H19F3O/c1-14(2,3)12-8-6-11(7-9-12)13(19)5-4-10-15(16,17)18/h6-9H,4-5,10H2,1-3H3
InChIKeyFGVDLCVQKLCCSV-UHFFFAOYSA-N
MW272.31 g/mol
LogP4.90
Rot. Bonds4

About 1-(4-tert-butylphenyl)-5,5,5-trifluoropentan-1-one

1-(4-tert-butylphenyl)-5,5,5-trifluoropentan-1-one (PubChem CID 115792152) has the molecular formula C15H19F3O and a molecular weight of 272.31 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-5,5,5-trifluoropentan-1-one.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-5,5,5-trifluoropentan-1-one
PubChem CID115792152
Molecular FormulaC15H19F3O
Molecular Weight272.31 g/mol
Exact Mass272.14
IUPAC Name1-(4-tert-butylphenyl)-5,5,5-trifluoropentan-1-one
SMILESCC(C)(C)c1ccc(C(=O)CCCC(F)(F)F)cc1
InChIInChI=1S/C15H19F3O/c1-14(2,3)12-8-6-11(7-9-12)13(19)5-4-10-15(16,17)18/h6-9H,4-5,10H2,1-3H3
InChIKeyFGVDLCVQKLCCSV-UHFFFAOYSA-N
XLogP4.90
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.31
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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1-(4-tert-butylphenyl)hex-5-yn-1-one
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1-(4-tert-butylphenyl)hex-5-en-1-one
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1-(4-acetylphenyl)-5,5-dimethylhexan-1-one
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1-[4-(trifluoromethyl)phenyl]heptan-1-one
CID 11459571
1-(2,6-dimethyl-4-pyridinyl)-5,5,5-trifluoropentan-1-one
CID 107502589
1-(4-tert-butylphenyl)-3-methylsulfonylpropan-1-one
CID 114969556
4,4,4-trifluoro-1-(4-propan-2-ylphenyl)butan-1-one
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1-(4-bromo-3,5-dimethylphenyl)-5,5,5-trifluoropentan-1-one
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Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-5,5,5-trifluoropentan-1-one?
The IUPAC name of 1-(4-tert-butylphenyl)-5,5,5-trifluoropentan-1-one (CID 115792152) is 1-(4-tert-butylphenyl)-5,5,5-trifluoropentan-1-one.
What is the SMILES notation for 1-(4-tert-butylphenyl)-5,5,5-trifluoropentan-1-one?
The canonical SMILES for 1-(4-tert-butylphenyl)-5,5,5-trifluoropentan-1-one is CC(C)(C)c1ccc(C(=O)CCCC(F)(F)F)cc1.
What is the InChIKey of 1-(4-tert-butylphenyl)-5,5,5-trifluoropentan-1-one?
The InChIKey is FGVDLCVQKLCCSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3O/c1-14(2,3)12-8-6-11(7-9-12)13(19)5-4-10-15(16,17)18/h6-9H,4-5,10H2,1-3H3.
What are the key properties of 1-(4-tert-butylphenyl)-5,5,5-trifluoropentan-1-one?
1-(4-tert-butylphenyl)-5,5,5-trifluoropentan-1-one has a molecular weight of 272.31 g/mol, XLogP of 4.90, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-5,5,5-trifluoropentan-1-one is sourced from PubChem (CID 115792152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).