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

C13H19F2N3O — CID 114215556

IUPAC1-(3,3-difluorocyclohexyl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanone
SMILESCC(C)n1ncnc1CC(=O)C1CCCC(F)(F)C1
InChIInChI=1S/C13H19F2N3O/c1-9(2)18-12(16-8-17-18)6-11(19)10-4-3-5-13(14,15)7-10/h8-10H,3-7H2,1-2H3
InChIKeyRSWCUXUHNUQIPR-UHFFFAOYSA-N
MW271.31 g/mol
LogP2.80
Rot. Bonds4

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

1-(3,3-difluorocyclohexyl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanone (PubChem CID 114215556) has the molecular formula C13H19F2N3O and a molecular weight of 271.31 g/mol. Its IUPAC name is 1-(3,3-difluorocyclohexyl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanone.

Molecular Properties

Compound Name1-(3,3-difluorocyclohexyl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanone
PubChem CID114215556
Molecular FormulaC13H19F2N3O
Molecular Weight271.31 g/mol
Exact Mass271.15
IUPAC Name1-(3,3-difluorocyclohexyl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanone
SMILESCC(C)n1ncnc1CC(=O)C1CCCC(F)(F)C1
InChIInChI=1S/C13H19F2N3O/c1-9(2)18-12(16-8-17-18)6-11(19)10-4-3-5-13(14,15)7-10/h8-10H,3-7H2,1-2H3
InChIKeyRSWCUXUHNUQIPR-UHFFFAOYSA-N
XLogP2.80
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.31
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3,3-difluorocyclohexyl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanone?
The IUPAC name of 1-(3,3-difluorocyclohexyl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanone (CID 114215556) is 1-(3,3-difluorocyclohexyl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanone.
What is the SMILES notation for 1-(3,3-difluorocyclohexyl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanone?
The canonical SMILES for 1-(3,3-difluorocyclohexyl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanone is CC(C)n1ncnc1CC(=O)C1CCCC(F)(F)C1.
What is the InChIKey of 1-(3,3-difluorocyclohexyl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanone?
The InChIKey is RSWCUXUHNUQIPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F2N3O/c1-9(2)18-12(16-8-17-18)6-11(19)10-4-3-5-13(14,15)7-10/h8-10H,3-7H2,1-2H3.
What are the key properties of 1-(3,3-difluorocyclohexyl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanone?
1-(3,3-difluorocyclohexyl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanone has a molecular weight of 271.31 g/mol, XLogP of 2.80, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-difluorocyclohexyl)-2-(2-propan-2-yl-1,2,4-triazol-3-yl)ethanone is sourced from PubChem (CID 114215556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).