2-(1-methyltriazol-4-yl)-1-[2-(trifluoromethyl)cyclohexyl]ethanone

C12H16F3N3O — CID 107062733

IUPAC2-(1-methyltriazol-4-yl)-1-[2-(trifluoromethyl)cyclohexyl]ethanone
SMILESCn1cc(CC(=O)C2CCCCC2C(F)(F)F)nn1
InChIInChI=1S/C12H16F3N3O/c1-18-7-8(16-17-18)6-11(19)9-4-2-3-5-10(9)12(13,14)15/h7,9-10H,2-6H2,1H3
InChIKeyBBUODGCGOMFTMM-UHFFFAOYSA-N
MW275.27 g/mol
LogP2.30
Rot. Bonds3

About 2-(1-methyltriazol-4-yl)-1-[2-(trifluoromethyl)cyclohexyl]ethanone

2-(1-methyltriazol-4-yl)-1-[2-(trifluoromethyl)cyclohexyl]ethanone (PubChem CID 107062733) has the molecular formula C12H16F3N3O and a molecular weight of 275.27 g/mol. Its IUPAC name is 2-(1-methyltriazol-4-yl)-1-[2-(trifluoromethyl)cyclohexyl]ethanone.

Molecular Properties

Compound Name2-(1-methyltriazol-4-yl)-1-[2-(trifluoromethyl)cyclohexyl]ethanone
PubChem CID107062733
Molecular FormulaC12H16F3N3O
Molecular Weight275.27 g/mol
Exact Mass275.12
IUPAC Name2-(1-methyltriazol-4-yl)-1-[2-(trifluoromethyl)cyclohexyl]ethanone
SMILESCn1cc(CC(=O)C2CCCCC2C(F)(F)F)nn1
InChIInChI=1S/C12H16F3N3O/c1-18-7-8(16-17-18)6-11(19)9-4-2-3-5-10(9)12(13,14)15/h7,9-10H,2-6H2,1H3
InChIKeyBBUODGCGOMFTMM-UHFFFAOYSA-N
XLogP2.30
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.27
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-[1-(2-Fluoroethyl)triazol-4-yl]-2-methylhexan-3-one
CID 130377301
1-[1-(2-Fluoroethyl)triazol-4-yl]-5-methyloctan-4-one
CID 130383484
1-[1-(2-Fluoroethyl)triazol-4-yl]-5-propyloctan-4-one
CID 130383603
1-[4-(2-Fluoroethyl)triazol-1-yl]-5-propyloctan-4-one
CID 130383610
6-[3-(2-Fluoroethyl)triazol-4-yl]-2-methylhexan-3-one
CID 135207797
1-[3-(2-Fluoroethyl)triazol-4-yl]-5-methylheptan-4-one
CID 135210488
1-[1-(2-Fluoroethyl)triazol-4-yl]-5-methylheptan-4-one
CID 135210525
4-[3-[1-(5-Fluoropentyl)triazol-4-yl]propyl]cyclohexane-1,3-dione
CID 166768705
(3-Propyltriazol-4-yl)-[3-(trifluoromethyl)cyclohexyl]methanone
CID 105129398
(3-Propyltriazol-4-yl)-[2-(trifluoromethyl)cyclohexyl]methanone
CID 105129401
(3-Propyltriazol-4-yl)-[4-(trifluoromethyl)cyclohexyl]methanone
CID 105129456
(3-Methyltriazol-4-yl)-[2-(trifluoromethyl)cyclohexyl]methanone
CID 105131356

Frequently Asked Questions

What is the IUPAC name of 2-(1-methyltriazol-4-yl)-1-[2-(trifluoromethyl)cyclohexyl]ethanone?
The IUPAC name of 2-(1-methyltriazol-4-yl)-1-[2-(trifluoromethyl)cyclohexyl]ethanone (CID 107062733) is 2-(1-methyltriazol-4-yl)-1-[2-(trifluoromethyl)cyclohexyl]ethanone.
What is the SMILES notation for 2-(1-methyltriazol-4-yl)-1-[2-(trifluoromethyl)cyclohexyl]ethanone?
The canonical SMILES for 2-(1-methyltriazol-4-yl)-1-[2-(trifluoromethyl)cyclohexyl]ethanone is Cn1cc(CC(=O)C2CCCCC2C(F)(F)F)nn1.
What is the InChIKey of 2-(1-methyltriazol-4-yl)-1-[2-(trifluoromethyl)cyclohexyl]ethanone?
The InChIKey is BBUODGCGOMFTMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3O/c1-18-7-8(16-17-18)6-11(19)9-4-2-3-5-10(9)12(13,14)15/h7,9-10H,2-6H2,1H3.
What are the key properties of 2-(1-methyltriazol-4-yl)-1-[2-(trifluoromethyl)cyclohexyl]ethanone?
2-(1-methyltriazol-4-yl)-1-[2-(trifluoromethyl)cyclohexyl]ethanone has a molecular weight of 275.27 g/mol, XLogP of 2.30, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methyltriazol-4-yl)-1-[2-(trifluoromethyl)cyclohexyl]ethanone is sourced from PubChem (CID 107062733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).