1-(3,4-dimethylcyclohexyl)-2,2,2-trifluoroethanone

C10H15F3O — CID 64738824

IUPAC1-(3,4-dimethylcyclohexyl)-2,2,2-trifluoroethanone
SMILESCC1CCC(C(=O)C(F)(F)F)CC1C
InChIInChI=1S/C10H15F3O/c1-6-3-4-8(5-7(6)2)9(14)10(11,12)13/h6-8H,3-5H2,1-2H3
InChIKeyYZWGSNISVQTMDK-UHFFFAOYSA-N
MW208.22 g/mol
LogP3.19
Rot. Bonds1

About 1-(3,4-dimethylcyclohexyl)-2,2,2-trifluoroethanone

1-(3,4-dimethylcyclohexyl)-2,2,2-trifluoroethanone (PubChem CID 64738824) has the molecular formula C10H15F3O and a molecular weight of 208.22 g/mol. Its IUPAC name is 1-(3,4-dimethylcyclohexyl)-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-(3,4-dimethylcyclohexyl)-2,2,2-trifluoroethanone
PubChem CID64738824
Molecular FormulaC10H15F3O
Molecular Weight208.22 g/mol
Exact Mass208.11
IUPAC Name1-(3,4-dimethylcyclohexyl)-2,2,2-trifluoroethanone
SMILESCC1CCC(C(=O)C(F)(F)F)CC1C
InChIInChI=1S/C10H15F3O/c1-6-3-4-8(5-7(6)2)9(14)10(11,12)13/h6-8H,3-5H2,1-2H3
InChIKeyYZWGSNISVQTMDK-UHFFFAOYSA-N
XLogP3.19
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.22
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

tert-butyl (1S)-3,4-dimethylcyclohexane-1-carboxylate
CID 118389091
1-(3,4-dimethylcyclohexyl)-2-methyl-2-piperidin-1-ylpropan-1-one
CID 79045904
1-(3,4-dimethylcyclohexyl)-4,4,4-trifluorobutan-1-one
CID 79953893
1-(3,4-dimethylcyclohexyl)-2-methoxy-2-methylbutan-1-one
CID 116746737
3-amino-1-(3,4-dimethylcyclohexyl)-3-methylbutan-1-one
CID 116581016
(3,4-dimethylcyclohexyl)-[2-(trifluoromethyl)cyclohexyl]methanone
CID 105105272
cyclopentyl-(3,4-dimethylcyclohexyl)methanone
CID 64739226
1-cyclopentyl-2,2,2-trifluoroethanone
CID 15002815
3-amino-1-(3,4-dimethylcyclohexyl)-2-methylbutan-1-one
CID 116612177
2,2,2-trifluoro-1-(4-methoxycyclohexyl)ethanone
CID 66706358
2-amino-1-(3,4-dimethylcyclohexyl)ethanone
CID 116548380
(3-aminocyclopentyl)-(3,4-dimethylcyclohexyl)methanone
CID 116587119

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylcyclohexyl)-2,2,2-trifluoroethanone?
The IUPAC name of 1-(3,4-dimethylcyclohexyl)-2,2,2-trifluoroethanone (CID 64738824) is 1-(3,4-dimethylcyclohexyl)-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-(3,4-dimethylcyclohexyl)-2,2,2-trifluoroethanone?
The canonical SMILES for 1-(3,4-dimethylcyclohexyl)-2,2,2-trifluoroethanone is CC1CCC(C(=O)C(F)(F)F)CC1C.
What is the InChIKey of 1-(3,4-dimethylcyclohexyl)-2,2,2-trifluoroethanone?
The InChIKey is YZWGSNISVQTMDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3O/c1-6-3-4-8(5-7(6)2)9(14)10(11,12)13/h6-8H,3-5H2,1-2H3.
What are the key properties of 1-(3,4-dimethylcyclohexyl)-2,2,2-trifluoroethanone?
1-(3,4-dimethylcyclohexyl)-2,2,2-trifluoroethanone has a molecular weight of 208.22 g/mol, XLogP of 3.19, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylcyclohexyl)-2,2,2-trifluoroethanone is sourced from PubChem (CID 64738824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).