(3,4-dimethylcyclohexyl)-[2-(trifluoromethyl)cyclohexyl]methanone

C16H25F3O — CID 105105272

IUPAC(3,4-dimethylcyclohexyl)-[2-(trifluoromethyl)cyclohexyl]methanone
SMILESCC1CCC(C(=O)C2CCCCC2C(F)(F)F)CC1C
InChIInChI=1S/C16H25F3O/c1-10-7-8-12(9-11(10)2)15(20)13-5-3-4-6-14(13)16(17,18)19/h10-14H,3-9H2,1-2H3
InChIKeyJMDHTCOGOQIWFF-UHFFFAOYSA-N
MW290.37 g/mol
LogP5.00
Rot. Bonds2

About (3,4-dimethylcyclohexyl)-[2-(trifluoromethyl)cyclohexyl]methanone

(3,4-dimethylcyclohexyl)-[2-(trifluoromethyl)cyclohexyl]methanone (PubChem CID 105105272) has the molecular formula C16H25F3O and a molecular weight of 290.37 g/mol. Its IUPAC name is (3,4-dimethylcyclohexyl)-[2-(trifluoromethyl)cyclohexyl]methanone.

Molecular Properties

Compound Name(3,4-dimethylcyclohexyl)-[2-(trifluoromethyl)cyclohexyl]methanone
PubChem CID105105272
Molecular FormulaC16H25F3O
Molecular Weight290.37 g/mol
Exact Mass290.19
IUPAC Name(3,4-dimethylcyclohexyl)-[2-(trifluoromethyl)cyclohexyl]methanone
SMILESCC1CCC(C(=O)C2CCCCC2C(F)(F)F)CC1C
InChIInChI=1S/C16H25F3O/c1-10-7-8-12(9-11(10)2)15(20)13-5-3-4-6-14(13)16(17,18)19/h10-14H,3-9H2,1-2H3
InChIKeyJMDHTCOGOQIWFF-UHFFFAOYSA-N
XLogP5.00
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.37
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (3,4-dimethylcyclohexyl)-[2-(trifluoromethyl)cyclohexyl]methanone?
The IUPAC name of (3,4-dimethylcyclohexyl)-[2-(trifluoromethyl)cyclohexyl]methanone (CID 105105272) is (3,4-dimethylcyclohexyl)-[2-(trifluoromethyl)cyclohexyl]methanone.
What is the SMILES notation for (3,4-dimethylcyclohexyl)-[2-(trifluoromethyl)cyclohexyl]methanone?
The canonical SMILES for (3,4-dimethylcyclohexyl)-[2-(trifluoromethyl)cyclohexyl]methanone is CC1CCC(C(=O)C2CCCCC2C(F)(F)F)CC1C.
What is the InChIKey of (3,4-dimethylcyclohexyl)-[2-(trifluoromethyl)cyclohexyl]methanone?
The InChIKey is JMDHTCOGOQIWFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25F3O/c1-10-7-8-12(9-11(10)2)15(20)13-5-3-4-6-14(13)16(17,18)19/h10-14H,3-9H2,1-2H3.
What are the key properties of (3,4-dimethylcyclohexyl)-[2-(trifluoromethyl)cyclohexyl]methanone?
(3,4-dimethylcyclohexyl)-[2-(trifluoromethyl)cyclohexyl]methanone has a molecular weight of 290.37 g/mol, XLogP of 5.00, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethylcyclohexyl)-[2-(trifluoromethyl)cyclohexyl]methanone is sourced from PubChem (CID 105105272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).