6-methyl-6-[4-(trifluoromethyl)phenyl]heptan-2-one

C15H19F3O — CID 148726811

IUPAC6-methyl-6-[4-(trifluoromethyl)phenyl]heptan-2-one
SMILESCC(=O)CCCC(C)(C)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H19F3O/c1-11(19)5-4-10-14(2,3)12-6-8-13(9-7-12)15(16,17)18/h6-9H,4-5,10H2,1-3H3
InChIKeyOAECQIQOWABDOS-UHFFFAOYSA-N
MW272.31 g/mol
LogP4.74
Rot. Bonds5

About 6-methyl-6-[4-(trifluoromethyl)phenyl]heptan-2-one

6-methyl-6-[4-(trifluoromethyl)phenyl]heptan-2-one (PubChem CID 148726811) has the molecular formula C15H19F3O and a molecular weight of 272.31 g/mol. Its IUPAC name is 6-methyl-6-[4-(trifluoromethyl)phenyl]heptan-2-one.

Molecular Properties

Compound Name6-methyl-6-[4-(trifluoromethyl)phenyl]heptan-2-one
PubChem CID148726811
Molecular FormulaC15H19F3O
Molecular Weight272.31 g/mol
Exact Mass272.14
IUPAC Name6-methyl-6-[4-(trifluoromethyl)phenyl]heptan-2-one
SMILESCC(=O)CCCC(C)(C)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H19F3O/c1-11(19)5-4-10-14(2,3)12-6-8-13(9-7-12)15(16,17)18/h6-9H,4-5,10H2,1-3H3
InChIKeyOAECQIQOWABDOS-UHFFFAOYSA-N
XLogP4.74
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.31
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

6-(4-hydroxyphenyl)-6-methylheptan-2-one
CID 19865043
hexaconta-2,4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58-nonacosayne;6-methyl-6-phenylheptan-2-one
CID 161010051
5-(4-bromophenyl)-5-methylhexan-2-one
CID 153037785
6-methyl-6-(5-methyl-1H-pyrrol-2-yl)heptan-2-one
CID 578832
6-[2-methyl-5-[4-(trifluoromethyl)phenyl]phenyl]hexan-2-one
CID 71088785
5-[2-methoxy-4-(trifluoromethyl)phenyl]pentan-2-one
CID 83921366
5-[2-methoxy-5-(trifluoromethyl)phenyl]pentan-2-one
CID 83921023
6,6-dimethyl-7-[4-(trifluoromethyl)phenyl]heptanoic acid
CID 91192334
4-[5-(trifluoromethyl)-2-pyridinyl]butan-2-one
CID 12035528
1-amino-2-[4-(trifluoromethyl)phenyl]propan-2-ol
CID 62774941
(4R)-4-hydroxy-4-[4-(trifluoromethyl)phenyl]butan-2-one
CID 11593826
3-[[2-methyl-2-[4-(trifluoromethyl)phenyl]propyl]carbamoylamino]propanoic acid
CID 122011306

Frequently Asked Questions

What is the IUPAC name of 6-methyl-6-[4-(trifluoromethyl)phenyl]heptan-2-one?
The IUPAC name of 6-methyl-6-[4-(trifluoromethyl)phenyl]heptan-2-one (CID 148726811) is 6-methyl-6-[4-(trifluoromethyl)phenyl]heptan-2-one.
What is the SMILES notation for 6-methyl-6-[4-(trifluoromethyl)phenyl]heptan-2-one?
The canonical SMILES for 6-methyl-6-[4-(trifluoromethyl)phenyl]heptan-2-one is CC(=O)CCCC(C)(C)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 6-methyl-6-[4-(trifluoromethyl)phenyl]heptan-2-one?
The InChIKey is OAECQIQOWABDOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3O/c1-11(19)5-4-10-14(2,3)12-6-8-13(9-7-12)15(16,17)18/h6-9H,4-5,10H2,1-3H3.
What are the key properties of 6-methyl-6-[4-(trifluoromethyl)phenyl]heptan-2-one?
6-methyl-6-[4-(trifluoromethyl)phenyl]heptan-2-one has a molecular weight of 272.31 g/mol, XLogP of 4.74, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-6-[4-(trifluoromethyl)phenyl]heptan-2-one is sourced from PubChem (CID 148726811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).