(4-ethylcyclohexyl)-[2-methyl-4-(trifluoromethyl)phenyl]methanone

C17H21F3O — CID 102752536

IUPAC(4-ethylcyclohexyl)-[2-methyl-4-(trifluoromethyl)phenyl]methanone
SMILESCCC1CCC(C(=O)c2ccc(C(F)(F)F)cc2C)CC1
InChIInChI=1S/C17H21F3O/c1-3-12-4-6-13(7-5-12)16(21)15-9-8-14(10-11(15)2)17(18,19)20/h8-10,12-13H,3-7H2,1-2H3
InChIKeyOGZURLZLMXYCSD-UHFFFAOYSA-N
MW298.35 g/mol
LogP5.41
Rot. Bonds3

About (4-ethylcyclohexyl)-[2-methyl-4-(trifluoromethyl)phenyl]methanone

(4-ethylcyclohexyl)-[2-methyl-4-(trifluoromethyl)phenyl]methanone (PubChem CID 102752536) has the molecular formula C17H21F3O and a molecular weight of 298.35 g/mol. Its IUPAC name is (4-ethylcyclohexyl)-[2-methyl-4-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name(4-ethylcyclohexyl)-[2-methyl-4-(trifluoromethyl)phenyl]methanone
PubChem CID102752536
Molecular FormulaC17H21F3O
Molecular Weight298.35 g/mol
Exact Mass298.15
IUPAC Name(4-ethylcyclohexyl)-[2-methyl-4-(trifluoromethyl)phenyl]methanone
SMILESCCC1CCC(C(=O)c2ccc(C(F)(F)F)cc2C)CC1
InChIInChI=1S/C17H21F3O/c1-3-12-4-6-13(7-5-12)16(21)15-9-8-14(10-11(15)2)17(18,19)20/h8-10,12-13H,3-7H2,1-2H3
InChIKeyOGZURLZLMXYCSD-UHFFFAOYSA-N
XLogP5.41
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.35
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(4-ethylcyclohexyl)-(2-methylphenyl)methanone
CID 64774174
cyclopropyl-[2-hydroxy-4-(trifluoromethyl)phenyl]methanone
CID 82262955
(2,3-dimethylphenyl)-(4-ethylcyclohexyl)methanone
CID 65392680
(4-ethylcyclohexyl)-(4-fluoro-3-methylphenyl)methanone
CID 64775002
[4-(4-tert-butyl-2-methylbenzoyl)cyclohexyl]phosphanide
CID 141022952
(4-bromo-2-fluorophenyl)-(4-ethylcyclohexyl)methanone
CID 114905882
1-(4-ethylcyclohexyl)-2-[3-(trifluoromethyl)phenyl]ethanone
CID 65393505
cyclopropyl-[2-propoxy-5-(trifluoromethyl)phenyl]methanone
CID 82262902
[2-(aminomethyl)cyclohexyl]-[2-methyl-4-(trifluoromethyl)phenyl]methanone
CID 102756836
cyclobutyl-[2-fluoro-4-(trifluoromethyl)phenyl]methanone
CID 175669824
1,3-bis[2-methyl-4-(trifluoromethyl)phenyl]propane-1,3-dione
CID 57301024
(3-ethylcyclohexyl)-(4-fluoro-2-methylphenyl)methanone
CID 65401304

Frequently Asked Questions

What is the IUPAC name of (4-ethylcyclohexyl)-[2-methyl-4-(trifluoromethyl)phenyl]methanone?
The IUPAC name of (4-ethylcyclohexyl)-[2-methyl-4-(trifluoromethyl)phenyl]methanone (CID 102752536) is (4-ethylcyclohexyl)-[2-methyl-4-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for (4-ethylcyclohexyl)-[2-methyl-4-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for (4-ethylcyclohexyl)-[2-methyl-4-(trifluoromethyl)phenyl]methanone is CCC1CCC(C(=O)c2ccc(C(F)(F)F)cc2C)CC1.
What is the InChIKey of (4-ethylcyclohexyl)-[2-methyl-4-(trifluoromethyl)phenyl]methanone?
The InChIKey is OGZURLZLMXYCSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3O/c1-3-12-4-6-13(7-5-12)16(21)15-9-8-14(10-11(15)2)17(18,19)20/h8-10,12-13H,3-7H2,1-2H3.
What are the key properties of (4-ethylcyclohexyl)-[2-methyl-4-(trifluoromethyl)phenyl]methanone?
(4-ethylcyclohexyl)-[2-methyl-4-(trifluoromethyl)phenyl]methanone has a molecular weight of 298.35 g/mol, XLogP of 5.41, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethylcyclohexyl)-[2-methyl-4-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 102752536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).