4-ethyl-1-[3-(trifluoromethyl)phenyl]hexan-2-one

C15H19F3O — CID 82920013

IUPAC4-ethyl-1-[3-(trifluoromethyl)phenyl]hexan-2-one
SMILESCCC(CC)CC(=O)Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H19F3O/c1-3-11(4-2)9-14(19)10-12-6-5-7-13(8-12)15(16,17)18/h5-8,11H,3-4,9-10H2,1-2H3
InChIKeyNCIDVJDOPVSGFJ-UHFFFAOYSA-N
MW272.31 g/mol
LogP4.64
Rot. Bonds6

About 4-ethyl-1-[3-(trifluoromethyl)phenyl]hexan-2-one

4-ethyl-1-[3-(trifluoromethyl)phenyl]hexan-2-one (PubChem CID 82920013) has the molecular formula C15H19F3O and a molecular weight of 272.31 g/mol. Its IUPAC name is 4-ethyl-1-[3-(trifluoromethyl)phenyl]hexan-2-one.

Molecular Properties

Compound Name4-ethyl-1-[3-(trifluoromethyl)phenyl]hexan-2-one
PubChem CID82920013
Molecular FormulaC15H19F3O
Molecular Weight272.31 g/mol
Exact Mass272.14
IUPAC Name4-ethyl-1-[3-(trifluoromethyl)phenyl]hexan-2-one
SMILESCCC(CC)CC(=O)Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H19F3O/c1-3-11(4-2)9-14(19)10-12-6-5-7-13(8-12)15(16,17)18/h5-8,11H,3-4,9-10H2,1-2H3
InChIKeyNCIDVJDOPVSGFJ-UHFFFAOYSA-N
XLogP4.64
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.31
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-(3-aminophenyl)-4-ethylhexan-2-one
CID 116577226
2-[[3-(trifluoromethyl)phenyl]methyl]butan-1-ol
CID 66058572
1-(3-fluorophenyl)-3-[3-(trifluoromethyl)phenyl]propan-2-one
CID 62621173
ethyl 3-oxo-4-[3-(trifluoromethyl)phenyl]butanoate
CID 45156320
3-methoxy-1-[3-(trifluoromethyl)phenyl]butan-2-one
CID 79617609
N-[(2R)-1-hydroxybutan-2-yl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 103919761
methyl 4-oxo-5-[3-(trifluoromethyl)phenyl]pentanoate
CID 63900904
1-(prop-2-ynylamino)-3-[3-(trifluoromethyl)phenyl]propan-2-one
CID 116589424
4-(tert-butylamino)-1-[3-(trifluoromethyl)phenyl]butan-2-one
CID 116557886
ethoxy-[2-oxo-3-[3-(trifluoromethyl)phenyl]propyl]phosphinic acid
CID 87761081
1-(4-ethylphenyl)-2-[3-(trifluoromethyl)phenyl]ethanone
CID 63411308
2-[[3-(trifluoromethyl)phenyl]methyl]butanamide
CID 66632722

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-1-[3-(trifluoromethyl)phenyl]hexan-2-one?
The IUPAC name of 4-ethyl-1-[3-(trifluoromethyl)phenyl]hexan-2-one (CID 82920013) is 4-ethyl-1-[3-(trifluoromethyl)phenyl]hexan-2-one.
What is the SMILES notation for 4-ethyl-1-[3-(trifluoromethyl)phenyl]hexan-2-one?
The canonical SMILES for 4-ethyl-1-[3-(trifluoromethyl)phenyl]hexan-2-one is CCC(CC)CC(=O)Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of 4-ethyl-1-[3-(trifluoromethyl)phenyl]hexan-2-one?
The InChIKey is NCIDVJDOPVSGFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F3O/c1-3-11(4-2)9-14(19)10-12-6-5-7-13(8-12)15(16,17)18/h5-8,11H,3-4,9-10H2,1-2H3.
What are the key properties of 4-ethyl-1-[3-(trifluoromethyl)phenyl]hexan-2-one?
4-ethyl-1-[3-(trifluoromethyl)phenyl]hexan-2-one has a molecular weight of 272.31 g/mol, XLogP of 4.64, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-1-[3-(trifluoromethyl)phenyl]hexan-2-one is sourced from PubChem (CID 82920013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).