1-(4,4-difluorocyclohexyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanone

C11H15F2N3O — CID 105109306

IUPAC1-(4,4-difluorocyclohexyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanone
SMILESCn1ncnc1CC(=O)C1CCC(F)(F)CC1
InChIInChI=1S/C11H15F2N3O/c1-16-10(14-7-15-16)6-9(17)8-2-4-11(12,13)5-3-8/h7-8H,2-6H2,1H3
InChIKeyDBTZDUOXYOASEJ-UHFFFAOYSA-N
MW243.26 g/mol
LogP1.75
Rot. Bonds3

About 1-(4,4-difluorocyclohexyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanone

1-(4,4-difluorocyclohexyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanone (PubChem CID 105109306) has the molecular formula C11H15F2N3O and a molecular weight of 243.26 g/mol. Its IUPAC name is 1-(4,4-difluorocyclohexyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanone.

Molecular Properties

Compound Name1-(4,4-difluorocyclohexyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanone
PubChem CID105109306
Molecular FormulaC11H15F2N3O
Molecular Weight243.26 g/mol
Exact Mass243.12
IUPAC Name1-(4,4-difluorocyclohexyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanone
SMILESCn1ncnc1CC(=O)C1CCC(F)(F)CC1
InChIInChI=1S/C11H15F2N3O/c1-16-10(14-7-15-16)6-9(17)8-2-4-11(12,13)5-3-8/h7-8H,2-6H2,1H3
InChIKeyDBTZDUOXYOASEJ-UHFFFAOYSA-N
XLogP1.75
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.26
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4,4-difluorocyclohexyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanone?
The IUPAC name of 1-(4,4-difluorocyclohexyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanone (CID 105109306) is 1-(4,4-difluorocyclohexyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanone.
What is the SMILES notation for 1-(4,4-difluorocyclohexyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanone?
The canonical SMILES for 1-(4,4-difluorocyclohexyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanone is Cn1ncnc1CC(=O)C1CCC(F)(F)CC1.
What is the InChIKey of 1-(4,4-difluorocyclohexyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanone?
The InChIKey is DBTZDUOXYOASEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F2N3O/c1-16-10(14-7-15-16)6-9(17)8-2-4-11(12,13)5-3-8/h7-8H,2-6H2,1H3.
What are the key properties of 1-(4,4-difluorocyclohexyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanone?
1-(4,4-difluorocyclohexyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanone has a molecular weight of 243.26 g/mol, XLogP of 1.75, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4-difluorocyclohexyl)-2-(2-methyl-1,2,4-triazol-3-yl)ethanone is sourced from PubChem (CID 105109306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).