1-(4-ethylcyclohexyl)-2-[3-(trifluoromethyl)phenyl]ethanone

C17H21F3O — CID 65393505

IUPAC1-(4-ethylcyclohexyl)-2-[3-(trifluoromethyl)phenyl]ethanone
SMILESCCC1CCC(C(=O)Cc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C17H21F3O/c1-2-12-6-8-14(9-7-12)16(21)11-13-4-3-5-15(10-13)17(18,19)20/h3-5,10,12,14H,2,6-9,11H2,1H3
InChIKeyXJKNHXTXLGRDCF-UHFFFAOYSA-N
MW298.35 g/mol
LogP5.03
Rot. Bonds4

About 1-(4-ethylcyclohexyl)-2-[3-(trifluoromethyl)phenyl]ethanone

1-(4-ethylcyclohexyl)-2-[3-(trifluoromethyl)phenyl]ethanone (PubChem CID 65393505) has the molecular formula C17H21F3O and a molecular weight of 298.35 g/mol. Its IUPAC name is 1-(4-ethylcyclohexyl)-2-[3-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name1-(4-ethylcyclohexyl)-2-[3-(trifluoromethyl)phenyl]ethanone
PubChem CID65393505
Molecular FormulaC17H21F3O
Molecular Weight298.35 g/mol
Exact Mass298.15
IUPAC Name1-(4-ethylcyclohexyl)-2-[3-(trifluoromethyl)phenyl]ethanone
SMILESCCC1CCC(C(=O)Cc2cccc(C(F)(F)F)c2)CC1
InChIInChI=1S/C17H21F3O/c1-2-12-6-8-14(9-7-12)16(21)11-13-4-3-5-15(10-13)17(18,19)20/h3-5,10,12,14H,2,6-9,11H2,1H3
InChIKeyXJKNHXTXLGRDCF-UHFFFAOYSA-N
XLogP5.03
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.35
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-cyclohexyl-2-[3-(trifluoromethyl)phenyl]ethanone
CID 55095836
1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-2-[3-(trifluoromethyl)phenyl]ethanone
CID 171949810
2-(3-methylphenyl)-1-(4-propylcyclohexyl)ethanone
CID 65424823
2-(3-aminophenyl)-1-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethanone
CID 58145405
(4-ethylcyclohexyl)-[2-methyl-4-(trifluoromethyl)phenyl]methanone
CID 102752536
1-(thian-2-yl)-2-[3-(trifluoromethyl)phenyl]ethanone
CID 80623249
1-[4-(aminomethyl)cyclohexyl]-2-[4-(trifluoromethyl)phenyl]ethanone
CID 116592401
carbon dioxide;1-(4-methylcycloheptyl)-2-[3-methyl-4-[2-[3-(trifluoromethyl)phenyl]ethyl]phenyl]ethanone;molecular hydrogen
CID 169204573
2-[3-[cyclopropyl(difluoro)methyl]phenyl]acetic acid
CID 116992787
1-cyclopropyl-1-hydroxy-3-[3-(trifluoromethyl)phenyl]propan-2-one
CID 103455718
1-(4-methylpiperidin-1-yl)-2-[3-(trifluoromethyl)phenyl]ethanone
CID 78768057
6-methyl-1-[2-[3-(trifluoromethyl)phenyl]acetyl]piperidine-3-carboxylic acid
CID 122083935

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethylcyclohexyl)-2-[3-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 1-(4-ethylcyclohexyl)-2-[3-(trifluoromethyl)phenyl]ethanone (CID 65393505) is 1-(4-ethylcyclohexyl)-2-[3-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 1-(4-ethylcyclohexyl)-2-[3-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 1-(4-ethylcyclohexyl)-2-[3-(trifluoromethyl)phenyl]ethanone is CCC1CCC(C(=O)Cc2cccc(C(F)(F)F)c2)CC1.
What is the InChIKey of 1-(4-ethylcyclohexyl)-2-[3-(trifluoromethyl)phenyl]ethanone?
The InChIKey is XJKNHXTXLGRDCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3O/c1-2-12-6-8-14(9-7-12)16(21)11-13-4-3-5-15(10-13)17(18,19)20/h3-5,10,12,14H,2,6-9,11H2,1H3.
What are the key properties of 1-(4-ethylcyclohexyl)-2-[3-(trifluoromethyl)phenyl]ethanone?
1-(4-ethylcyclohexyl)-2-[3-(trifluoromethyl)phenyl]ethanone has a molecular weight of 298.35 g/mol, XLogP of 5.03, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethylcyclohexyl)-2-[3-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 65393505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).