2,2,2-trifluoro-1-[1-(4-methylcyclohexyl)triazol-4-yl]ethanone

C11H14F3N3O — CID 64775291

IUPAC2,2,2-trifluoro-1-[1-(4-methylcyclohexyl)triazol-4-yl]ethanone
SMILESCC1CCC(n2cc(C(=O)C(F)(F)F)nn2)CC1
InChIInChI=1S/C11H14F3N3O/c1-7-2-4-8(5-3-7)17-6-9(15-16-17)10(18)11(12,13)14/h6-8H,2-5H2,1H3
InChIKeyGCSWQQAHKKQHKK-UHFFFAOYSA-N
MW261.25 g/mol
LogP2.77
Rot. Bonds2

About 2,2,2-trifluoro-1-[1-(4-methylcyclohexyl)triazol-4-yl]ethanone

2,2,2-trifluoro-1-[1-(4-methylcyclohexyl)triazol-4-yl]ethanone (PubChem CID 64775291) has the molecular formula C11H14F3N3O and a molecular weight of 261.25 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[1-(4-methylcyclohexyl)triazol-4-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[1-(4-methylcyclohexyl)triazol-4-yl]ethanone
PubChem CID64775291
Molecular FormulaC11H14F3N3O
Molecular Weight261.25 g/mol
Exact Mass261.11
IUPAC Name2,2,2-trifluoro-1-[1-(4-methylcyclohexyl)triazol-4-yl]ethanone
SMILESCC1CCC(n2cc(C(=O)C(F)(F)F)nn2)CC1
InChIInChI=1S/C11H14F3N3O/c1-7-2-4-8(5-3-7)17-6-9(15-16-17)10(18)11(12,13)14/h6-8H,2-5H2,1H3
InChIKeyGCSWQQAHKKQHKK-UHFFFAOYSA-N
XLogP2.77
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.25
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-(2,2,2-trifluoroethyl)-1H-1,2,3-triazol-4-yl]ethan-1-one
CID 72218174
1-[3-[(2,2-Difluorocyclobutyl)methyl]triazol-4-yl]ethanone
CID 168387324
1-[1-[(2,2,3,3-Tetrafluorocyclobutyl)methyl]triazol-4-yl]ethanone
CID 168408708
1-[3-[(2,2,3,3-Tetrafluorocyclobutyl)methyl]triazol-4-yl]ethanone
CID 168423262
2-Cyclopropyl-1-[3-(2,2,2-trifluoroethyl)triazol-4-yl]ethanone
CID 175926411
1-(1-Cyclohexyl-1H-1,2,3-triazol-4-yl)ethan-1-one
CID 86085607
1-[1-(3,3-Dimethylbutyl)triazol-4-yl]-2,2,2-trifluoroethanone
CID 55091902
1-[1-[2-(Diethylamino)ethyl]triazol-4-yl]-2,2,2-trifluoroethanone
CID 55092057
1-[1-(Cyclohexylmethyl)triazol-4-yl]-2,2,2-trifluoroethanone
CID 55092154
2,2,2-Trifluoro-1-[1-(2-piperidin-1-ylethyl)triazol-4-yl]ethanone
CID 55092207
2,2,2-Trifluoro-1-[1-(oxan-4-ylmethyl)triazol-4-yl]ethanone
CID 55092659
2,2,2-Trifluoro-1-[1-(2-methylpentyl)triazol-4-yl]ethanone
CID 55092660

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[1-(4-methylcyclohexyl)triazol-4-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[1-(4-methylcyclohexyl)triazol-4-yl]ethanone (CID 64775291) is 2,2,2-trifluoro-1-[1-(4-methylcyclohexyl)triazol-4-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[1-(4-methylcyclohexyl)triazol-4-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[1-(4-methylcyclohexyl)triazol-4-yl]ethanone is CC1CCC(n2cc(C(=O)C(F)(F)F)nn2)CC1.
What is the InChIKey of 2,2,2-trifluoro-1-[1-(4-methylcyclohexyl)triazol-4-yl]ethanone?
The InChIKey is GCSWQQAHKKQHKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N3O/c1-7-2-4-8(5-3-7)17-6-9(15-16-17)10(18)11(12,13)14/h6-8H,2-5H2,1H3.
What are the key properties of 2,2,2-trifluoro-1-[1-(4-methylcyclohexyl)triazol-4-yl]ethanone?
2,2,2-trifluoro-1-[1-(4-methylcyclohexyl)triazol-4-yl]ethanone has a molecular weight of 261.25 g/mol, XLogP of 2.77, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[1-(4-methylcyclohexyl)triazol-4-yl]ethanone is sourced from PubChem (CID 64775291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).