2,2,2-trifluoroethyl 3-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxylate

C11H15F3N4O2 — CID 65173777

IUPAC2,2,2-trifluoroethyl 3-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxylate
SMILESCn1cnnc1C1CCCN(C(=O)OCC(F)(F)F)C1
InChIInChI=1S/C11H15F3N4O2/c1-17-7-15-16-9(17)8-3-2-4-18(5-8)10(19)20-6-11(12,13)14/h7-8H,2-6H2,1H3
InChIKeyZJJYEQALZFYFOE-UHFFFAOYSA-N
MW292.26 g/mol
LogP1.69
Rot. Bonds2

About 2,2,2-trifluoroethyl 3-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxylate

2,2,2-trifluoroethyl 3-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxylate (PubChem CID 65173777) has the molecular formula C11H15F3N4O2 and a molecular weight of 292.26 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 3-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 3-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxylate
PubChem CID65173777
Molecular FormulaC11H15F3N4O2
Molecular Weight292.26 g/mol
Exact Mass292.11
IUPAC Name2,2,2-trifluoroethyl 3-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxylate
SMILESCn1cnnc1C1CCCN(C(=O)OCC(F)(F)F)C1
InChIInChI=1S/C11H15F3N4O2/c1-17-7-15-16-9(17)8-3-2-4-18(5-8)10(19)20-6-11(12,13)14/h7-8H,2-6H2,1H3
InChIKeyZJJYEQALZFYFOE-UHFFFAOYSA-N
XLogP1.69
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.26
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-methoxypropyl)-3-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxamide
CID 53521953
4-Methylpentan-2-yl 3-(4-methyl-1,2,4-triazol-3-yl)pyrrolidine-1-carboxylate
CID 132395474
Tert-butyl 4-fluoro-4-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxylate
CID 170762063
4-Fluoro-4-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxylic acid
CID 174192039
tert-butyl (2R,4S)-4-fluoro-2-methyl-4-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxylate
CID 176173208
tert-butyl (2S,4S)-4-fluoro-2-methyl-4-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxylate
CID 176173218
tert-butyl (2S,4R)-4-fluoro-2-methyl-4-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxylate
CID 176173263
Tert-butyl 4-fluoro-4-(1-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxylate
CID 178064838
Tert-butyl 4-fluoro-2-methyl-4-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxylate
CID 178850770
3,3,3-Trifluoro-1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]propan-1-one
CID 45819245
2,2,2-Trifluoro-1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone
CID 63374907
2,2,2-trifluoroethyl (3R)-3-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxylate
CID 97051372

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 3-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxylate?
The IUPAC name of 2,2,2-trifluoroethyl 3-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxylate (CID 65173777) is 2,2,2-trifluoroethyl 3-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxylate.
What is the SMILES notation for 2,2,2-trifluoroethyl 3-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxylate?
The canonical SMILES for 2,2,2-trifluoroethyl 3-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxylate is Cn1cnnc1C1CCCN(C(=O)OCC(F)(F)F)C1.
What is the InChIKey of 2,2,2-trifluoroethyl 3-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxylate?
The InChIKey is ZJJYEQALZFYFOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N4O2/c1-17-7-15-16-9(17)8-3-2-4-18(5-8)10(19)20-6-11(12,13)14/h7-8H,2-6H2,1H3.
What are the key properties of 2,2,2-trifluoroethyl 3-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxylate?
2,2,2-trifluoroethyl 3-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxylate has a molecular weight of 292.26 g/mol, XLogP of 1.69, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 3-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carboxylate is sourced from PubChem (CID 65173777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).