4-[3-(1,1-difluoroethyl)-5-methyl-1,2,4-triazol-4-yl]-1-methylpiperidine

C11H18F2N4 — CID 59741061

IUPAC4-[3-(1,1-difluoroethyl)-5-methyl-1,2,4-triazol-4-yl]-1-methylpiperidine
SMILESCc1nnc(C(C)(F)F)n1C1CCN(C)CC1
InChIInChI=1S/C11H18F2N4/c1-8-14-15-10(11(2,12)13)17(8)9-4-6-16(3)7-5-9/h9H,4-7H2,1-3H3
InChIKeyLQUVHQMLJJTIAF-UHFFFAOYSA-N
MW244.29 g/mol
LogP1.96
Rot. Bonds2

About 4-[3-(1,1-difluoroethyl)-5-methyl-1,2,4-triazol-4-yl]-1-methylpiperidine

4-[3-(1,1-difluoroethyl)-5-methyl-1,2,4-triazol-4-yl]-1-methylpiperidine (PubChem CID 59741061) has the molecular formula C11H18F2N4 and a molecular weight of 244.29 g/mol. Its IUPAC name is 4-[3-(1,1-difluoroethyl)-5-methyl-1,2,4-triazol-4-yl]-1-methylpiperidine.

Molecular Properties

Compound Name4-[3-(1,1-difluoroethyl)-5-methyl-1,2,4-triazol-4-yl]-1-methylpiperidine
PubChem CID59741061
Molecular FormulaC11H18F2N4
Molecular Weight244.29 g/mol
Exact Mass244.15
IUPAC Name4-[3-(1,1-difluoroethyl)-5-methyl-1,2,4-triazol-4-yl]-1-methylpiperidine
SMILESCc1nnc(C(C)(F)F)n1C1CCN(C)CC1
InChIInChI=1S/C11H18F2N4/c1-8-14-15-10(11(2,12)13)17(8)9-4-6-16(3)7-5-9/h9H,4-7H2,1-3H3
InChIKeyLQUVHQMLJJTIAF-UHFFFAOYSA-N
XLogP1.96
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(1,1-difluoroethyl)-5-methyl-1,2,4-triazol-4-yl]-1-methylpiperidine?
The IUPAC name of 4-[3-(1,1-difluoroethyl)-5-methyl-1,2,4-triazol-4-yl]-1-methylpiperidine (CID 59741061) is 4-[3-(1,1-difluoroethyl)-5-methyl-1,2,4-triazol-4-yl]-1-methylpiperidine.
What is the SMILES notation for 4-[3-(1,1-difluoroethyl)-5-methyl-1,2,4-triazol-4-yl]-1-methylpiperidine?
The canonical SMILES for 4-[3-(1,1-difluoroethyl)-5-methyl-1,2,4-triazol-4-yl]-1-methylpiperidine is Cc1nnc(C(C)(F)F)n1C1CCN(C)CC1.
What is the InChIKey of 4-[3-(1,1-difluoroethyl)-5-methyl-1,2,4-triazol-4-yl]-1-methylpiperidine?
The InChIKey is LQUVHQMLJJTIAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F2N4/c1-8-14-15-10(11(2,12)13)17(8)9-4-6-16(3)7-5-9/h9H,4-7H2,1-3H3.
What are the key properties of 4-[3-(1,1-difluoroethyl)-5-methyl-1,2,4-triazol-4-yl]-1-methylpiperidine?
4-[3-(1,1-difluoroethyl)-5-methyl-1,2,4-triazol-4-yl]-1-methylpiperidine has a molecular weight of 244.29 g/mol, XLogP of 1.96, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1,1-difluoroethyl)-5-methyl-1,2,4-triazol-4-yl]-1-methylpiperidine is sourced from PubChem (CID 59741061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).