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

C13H19F2N3O — CID 105112098

IUPAC1-(4,4-difluorocyclohexyl)-2-(2-propyl-1,2,4-triazol-3-yl)ethanone
SMILESCCCn1ncnc1CC(=O)C1CCC(F)(F)CC1
InChIInChI=1S/C13H19F2N3O/c1-2-7-18-12(16-9-17-18)8-11(19)10-3-5-13(14,15)6-4-10/h9-10H,2-8H2,1H3
InChIKeyOOZXTNGMJUBVND-UHFFFAOYSA-N
MW271.31 g/mol
LogP2.63
Rot. Bonds5

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

1-(4,4-difluorocyclohexyl)-2-(2-propyl-1,2,4-triazol-3-yl)ethanone (PubChem CID 105112098) has the molecular formula C13H19F2N3O and a molecular weight of 271.31 g/mol. Its IUPAC name is 1-(4,4-difluorocyclohexyl)-2-(2-propyl-1,2,4-triazol-3-yl)ethanone.

Molecular Properties

Compound Name1-(4,4-difluorocyclohexyl)-2-(2-propyl-1,2,4-triazol-3-yl)ethanone
PubChem CID105112098
Molecular FormulaC13H19F2N3O
Molecular Weight271.31 g/mol
Exact Mass271.15
IUPAC Name1-(4,4-difluorocyclohexyl)-2-(2-propyl-1,2,4-triazol-3-yl)ethanone
SMILESCCCn1ncnc1CC(=O)C1CCC(F)(F)CC1
InChIInChI=1S/C13H19F2N3O/c1-2-7-18-12(16-9-17-18)8-11(19)10-3-5-13(14,15)6-4-10/h9-10H,2-8H2,1H3
InChIKeyOOZXTNGMJUBVND-UHFFFAOYSA-N
XLogP2.63
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.31
LogP ≤ 52.63
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-propyl-1,2,4-triazol-3-yl)ethanone?
The IUPAC name of 1-(4,4-difluorocyclohexyl)-2-(2-propyl-1,2,4-triazol-3-yl)ethanone (CID 105112098) is 1-(4,4-difluorocyclohexyl)-2-(2-propyl-1,2,4-triazol-3-yl)ethanone.
What is the SMILES notation for 1-(4,4-difluorocyclohexyl)-2-(2-propyl-1,2,4-triazol-3-yl)ethanone?
The canonical SMILES for 1-(4,4-difluorocyclohexyl)-2-(2-propyl-1,2,4-triazol-3-yl)ethanone is CCCn1ncnc1CC(=O)C1CCC(F)(F)CC1.
What is the InChIKey of 1-(4,4-difluorocyclohexyl)-2-(2-propyl-1,2,4-triazol-3-yl)ethanone?
The InChIKey is OOZXTNGMJUBVND-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F2N3O/c1-2-7-18-12(16-9-17-18)8-11(19)10-3-5-13(14,15)6-4-10/h9-10H,2-8H2,1H3.
What are the key properties of 1-(4,4-difluorocyclohexyl)-2-(2-propyl-1,2,4-triazol-3-yl)ethanone?
1-(4,4-difluorocyclohexyl)-2-(2-propyl-1,2,4-triazol-3-yl)ethanone has a molecular weight of 271.31 g/mol, XLogP of 2.63, 5 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-propyl-1,2,4-triazol-3-yl)ethanone is sourced from PubChem (CID 105112098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).