4,5,5-trimethyl-1-[4-(trifluoromethyl)phenyl]hexan-2-one

C16H21F3O — CID 63833110

IUPAC4,5,5-trimethyl-1-[4-(trifluoromethyl)phenyl]hexan-2-one
SMILESCC(CC(=O)Cc1ccc(C(F)(F)F)cc1)C(C)(C)C
InChIInChI=1S/C16H21F3O/c1-11(15(2,3)4)9-14(20)10-12-5-7-13(8-6-12)16(17,18)19/h5-8,11H,9-10H2,1-4H3
InChIKeyGOKBJPLJEYSCHD-UHFFFAOYSA-N
MW286.34 g/mol
LogP4.89
Rot. Bonds4

About 4,5,5-trimethyl-1-[4-(trifluoromethyl)phenyl]hexan-2-one

4,5,5-trimethyl-1-[4-(trifluoromethyl)phenyl]hexan-2-one (PubChem CID 63833110) has the molecular formula C16H21F3O and a molecular weight of 286.34 g/mol. Its IUPAC name is 4,5,5-trimethyl-1-[4-(trifluoromethyl)phenyl]hexan-2-one.

Molecular Properties

Compound Name4,5,5-trimethyl-1-[4-(trifluoromethyl)phenyl]hexan-2-one
PubChem CID63833110
Molecular FormulaC16H21F3O
Molecular Weight286.34 g/mol
Exact Mass286.15
IUPAC Name4,5,5-trimethyl-1-[4-(trifluoromethyl)phenyl]hexan-2-one
SMILESCC(CC(=O)Cc1ccc(C(F)(F)F)cc1)C(C)(C)C
InChIInChI=1S/C16H21F3O/c1-11(15(2,3)4)9-14(20)10-12-5-7-13(8-6-12)16(17,18)19/h5-8,11H,9-10H2,1-4H3
InChIKeyGOKBJPLJEYSCHD-UHFFFAOYSA-N
XLogP4.89
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.34
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

4-amino-6,6-dimethyl-1-[4-(trifluoromethyl)phenyl]heptan-2-one
CID 116614647
4,5,5-trimethyl-1-phenylhexan-2-one
CID 63832749
3-methyl-1-[4-(trifluoromethyl)phenyl]butan-2-one
CID 21016485
1-methylsulfanyl-3-[4-(trifluoromethyl)phenyl]propan-2-one
CID 62692540
3-oxo-4-[4-(trifluoromethyl)phenyl]butanoic acid
CID 53443936
3-(methylamino)-1-[4-(trifluoromethyl)phenyl]butan-2-one
CID 116564980
5-methylsulfonyl-1-[4-(trifluoromethyl)phenyl]pentan-2-one
CID 114965023
N-(2-chloropropyl)-2-[4-(trifluoromethyl)phenyl]acetamide
CID 113271516
N-(1-amino-3-methylbutan-2-yl)-2-[4-(trifluoromethyl)phenyl]acetamide
CID 65191111
2,3-dimethyl-1-[4-(trifluoromethyl)phenyl]pentan-2-ol
CID 65147130
3-methoxy-3-methyl-1-[4-(trifluoromethyl)phenyl]butan-2-one
CID 79202389
1-(2,2,2-trifluoroethylamino)-3-[4-(trifluoromethyl)phenyl]propan-2-one
CID 116588598

Frequently Asked Questions

What is the IUPAC name of 4,5,5-trimethyl-1-[4-(trifluoromethyl)phenyl]hexan-2-one?
The IUPAC name of 4,5,5-trimethyl-1-[4-(trifluoromethyl)phenyl]hexan-2-one (CID 63833110) is 4,5,5-trimethyl-1-[4-(trifluoromethyl)phenyl]hexan-2-one.
What is the SMILES notation for 4,5,5-trimethyl-1-[4-(trifluoromethyl)phenyl]hexan-2-one?
The canonical SMILES for 4,5,5-trimethyl-1-[4-(trifluoromethyl)phenyl]hexan-2-one is CC(CC(=O)Cc1ccc(C(F)(F)F)cc1)C(C)(C)C.
What is the InChIKey of 4,5,5-trimethyl-1-[4-(trifluoromethyl)phenyl]hexan-2-one?
The InChIKey is GOKBJPLJEYSCHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F3O/c1-11(15(2,3)4)9-14(20)10-12-5-7-13(8-6-12)16(17,18)19/h5-8,11H,9-10H2,1-4H3.
What are the key properties of 4,5,5-trimethyl-1-[4-(trifluoromethyl)phenyl]hexan-2-one?
4,5,5-trimethyl-1-[4-(trifluoromethyl)phenyl]hexan-2-one has a molecular weight of 286.34 g/mol, XLogP of 4.89, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,5-trimethyl-1-[4-(trifluoromethyl)phenyl]hexan-2-one is sourced from PubChem (CID 63833110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).