1-(4,4-difluoropiperidin-1-yl)-2-methyl-3-(1,2,4-triazol-1-yl)propan-1-one

C11H16F2N4O — CID 131912980

IUPAC1-(4,4-difluoropiperidin-1-yl)-2-methyl-3-(1,2,4-triazol-1-yl)propan-1-one
SMILESCC(Cn1cncn1)C(=O)N1CCC(F)(F)CC1
InChIInChI=1S/C11H16F2N4O/c1-9(6-17-8-14-7-15-17)10(18)16-4-2-11(12,13)3-5-16/h7-9H,2-6H2,1H3
InChIKeyXDZLZCXAJCJIHA-UHFFFAOYSA-N
MW258.27 g/mol
LogP1.17
Rot. Bonds3

About 1-(4,4-difluoropiperidin-1-yl)-2-methyl-3-(1,2,4-triazol-1-yl)propan-1-one

1-(4,4-difluoropiperidin-1-yl)-2-methyl-3-(1,2,4-triazol-1-yl)propan-1-one (PubChem CID 131912980) has the molecular formula C11H16F2N4O and a molecular weight of 258.27 g/mol. Its IUPAC name is 1-(4,4-difluoropiperidin-1-yl)-2-methyl-3-(1,2,4-triazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-(4,4-difluoropiperidin-1-yl)-2-methyl-3-(1,2,4-triazol-1-yl)propan-1-one
PubChem CID131912980
Molecular FormulaC11H16F2N4O
Molecular Weight258.27 g/mol
Exact Mass258.13
IUPAC Name1-(4,4-difluoropiperidin-1-yl)-2-methyl-3-(1,2,4-triazol-1-yl)propan-1-one
SMILESCC(Cn1cncn1)C(=O)N1CCC(F)(F)CC1
InChIInChI=1S/C11H16F2N4O/c1-9(6-17-8-14-7-15-17)10(18)16-4-2-11(12,13)3-5-16/h7-9H,2-6H2,1H3
InChIKeyXDZLZCXAJCJIHA-UHFFFAOYSA-N
XLogP1.17
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 51.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4,4-difluoropiperidin-1-yl)-2-methyl-3-(1,2,4-triazol-1-yl)propan-1-one?
The IUPAC name of 1-(4,4-difluoropiperidin-1-yl)-2-methyl-3-(1,2,4-triazol-1-yl)propan-1-one (CID 131912980) is 1-(4,4-difluoropiperidin-1-yl)-2-methyl-3-(1,2,4-triazol-1-yl)propan-1-one.
What is the SMILES notation for 1-(4,4-difluoropiperidin-1-yl)-2-methyl-3-(1,2,4-triazol-1-yl)propan-1-one?
The canonical SMILES for 1-(4,4-difluoropiperidin-1-yl)-2-methyl-3-(1,2,4-triazol-1-yl)propan-1-one is CC(Cn1cncn1)C(=O)N1CCC(F)(F)CC1.
What is the InChIKey of 1-(4,4-difluoropiperidin-1-yl)-2-methyl-3-(1,2,4-triazol-1-yl)propan-1-one?
The InChIKey is XDZLZCXAJCJIHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F2N4O/c1-9(6-17-8-14-7-15-17)10(18)16-4-2-11(12,13)3-5-16/h7-9H,2-6H2,1H3.
What are the key properties of 1-(4,4-difluoropiperidin-1-yl)-2-methyl-3-(1,2,4-triazol-1-yl)propan-1-one?
1-(4,4-difluoropiperidin-1-yl)-2-methyl-3-(1,2,4-triazol-1-yl)propan-1-one has a molecular weight of 258.27 g/mol, XLogP of 1.17, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4-difluoropiperidin-1-yl)-2-methyl-3-(1,2,4-triazol-1-yl)propan-1-one is sourced from PubChem (CID 131912980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).