1-(4,4-difluorocyclohexyl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanone

C14H21F2N3O — CID 105110612

IUPAC1-(4,4-difluorocyclohexyl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanone
SMILESCC(C)Cn1ncnc1CC(=O)C1CCC(F)(F)CC1
InChIInChI=1S/C14H21F2N3O/c1-10(2)8-19-13(17-9-18-19)7-12(20)11-3-5-14(15,16)6-4-11/h9-11H,3-8H2,1-2H3
InChIKeyPZPXHNKJRCQRTA-UHFFFAOYSA-N
MW285.34 g/mol
LogP2.87
Rot. Bonds5

About 1-(4,4-difluorocyclohexyl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanone

1-(4,4-difluorocyclohexyl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanone (PubChem CID 105110612) has the molecular formula C14H21F2N3O and a molecular weight of 285.34 g/mol. Its IUPAC name is 1-(4,4-difluorocyclohexyl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanone.

Molecular Properties

Compound Name1-(4,4-difluorocyclohexyl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanone
PubChem CID105110612
Molecular FormulaC14H21F2N3O
Molecular Weight285.34 g/mol
Exact Mass285.17
IUPAC Name1-(4,4-difluorocyclohexyl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanone
SMILESCC(C)Cn1ncnc1CC(=O)C1CCC(F)(F)CC1
InChIInChI=1S/C14H21F2N3O/c1-10(2)8-19-13(17-9-18-19)7-12(20)11-3-5-14(15,16)6-4-11/h9-11H,3-8H2,1-2H3
InChIKeyPZPXHNKJRCQRTA-UHFFFAOYSA-N
XLogP2.87
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 52.87
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-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanone?
The IUPAC name of 1-(4,4-difluorocyclohexyl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanone (CID 105110612) is 1-(4,4-difluorocyclohexyl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanone.
What is the SMILES notation for 1-(4,4-difluorocyclohexyl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanone?
The canonical SMILES for 1-(4,4-difluorocyclohexyl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanone is CC(C)Cn1ncnc1CC(=O)C1CCC(F)(F)CC1.
What is the InChIKey of 1-(4,4-difluorocyclohexyl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanone?
The InChIKey is PZPXHNKJRCQRTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F2N3O/c1-10(2)8-19-13(17-9-18-19)7-12(20)11-3-5-14(15,16)6-4-11/h9-11H,3-8H2,1-2H3.
What are the key properties of 1-(4,4-difluorocyclohexyl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanone?
1-(4,4-difluorocyclohexyl)-2-[2-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanone has a molecular weight of 285.34 g/mol, XLogP of 2.87, 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-(2-methylpropyl)-1,2,4-triazol-3-yl]ethanone is sourced from PubChem (CID 105110612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).