1-tert-butyl-3-fluoro-4-(1,2,4-triazol-4-yl)piperidine

C11H19FN4 — CID 140911441

IUPAC1-tert-butyl-3-fluoro-4-(1,2,4-triazol-4-yl)piperidine
SMILESCC(C)(C)N1CCC(n2cnnc2)C(F)C1
InChIInChI=1S/C11H19FN4/c1-11(2,3)16-5-4-10(9(12)6-16)15-7-13-14-8-15/h7-10H,4-6H2,1-3H3
InChIKeyHBDUZHILOGREGS-UHFFFAOYSA-N
MW226.30 g/mol
LogP1.66
Rot. Bonds1

About 1-tert-butyl-3-fluoro-4-(1,2,4-triazol-4-yl)piperidine

1-tert-butyl-3-fluoro-4-(1,2,4-triazol-4-yl)piperidine (PubChem CID 140911441) has the molecular formula C11H19FN4 and a molecular weight of 226.30 g/mol. Its IUPAC name is 1-tert-butyl-3-fluoro-4-(1,2,4-triazol-4-yl)piperidine.

Molecular Properties

Compound Name1-tert-butyl-3-fluoro-4-(1,2,4-triazol-4-yl)piperidine
PubChem CID140911441
Molecular FormulaC11H19FN4
Molecular Weight226.30 g/mol
Exact Mass226.16
IUPAC Name1-tert-butyl-3-fluoro-4-(1,2,4-triazol-4-yl)piperidine
SMILESCC(C)(C)N1CCC(n2cnnc2)C(F)C1
InChIInChI=1S/C11H19FN4/c1-11(2,3)16-5-4-10(9(12)6-16)15-7-13-14-8-15/h7-10H,4-6H2,1-3H3
InChIKeyHBDUZHILOGREGS-UHFFFAOYSA-N
XLogP1.66
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-ethyl-N,3-dimethyl-N-[2-(1,2,4-triazol-1-yl)ethyl]piperidin-4-amine
CID 71861037
3-Fluoro-1-methyl-4-(1,2,4-triazol-4-yl)piperidine
CID 124187552
3-Fluoro-4-(1,2,4-triazol-4-yl)piperidine
CID 124189140
1-[1-(2,2-Difluoroethyl)piperidin-4-yl]-3-ethyl-2-[4-(1,2,4-triazol-4-yl)butyl]guanidine
CID 112078713
3-(Fluoromethyl)-1-(2-methyl-1,2,4-triazol-3-yl)piperidine
CID 137956922
2,2,6,6-tetramethyl-4-(4H-1,2,4-triazol-4-yl)piperidine
CID 50965136
1-(1-Methyl-1,2,4-triazol-3-yl)piperidine
CID 21854915
1-(4-Methyl-1,2,4-triazol-3-yl)piperidine
CID 21854916
(3R)-1-propan-2-yl-3-(1,2,4-triazol-4-yl)piperidine
CID 57575208
(3S)-1-propan-2-yl-3-(1,2,4-triazol-4-yl)piperidine
CID 57575217
1-Propan-2-yl-4-(1,2,4-triazol-1-ylmethyl)piperidine
CID 57830028
1-Propan-2-yl-4-[2-(1,2,4-triazol-1-yl)ethyl]piperidine
CID 57830078

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-fluoro-4-(1,2,4-triazol-4-yl)piperidine?
The IUPAC name of 1-tert-butyl-3-fluoro-4-(1,2,4-triazol-4-yl)piperidine (CID 140911441) is 1-tert-butyl-3-fluoro-4-(1,2,4-triazol-4-yl)piperidine.
What is the SMILES notation for 1-tert-butyl-3-fluoro-4-(1,2,4-triazol-4-yl)piperidine?
The canonical SMILES for 1-tert-butyl-3-fluoro-4-(1,2,4-triazol-4-yl)piperidine is CC(C)(C)N1CCC(n2cnnc2)C(F)C1.
What is the InChIKey of 1-tert-butyl-3-fluoro-4-(1,2,4-triazol-4-yl)piperidine?
The InChIKey is HBDUZHILOGREGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19FN4/c1-11(2,3)16-5-4-10(9(12)6-16)15-7-13-14-8-15/h7-10H,4-6H2,1-3H3.
What are the key properties of 1-tert-butyl-3-fluoro-4-(1,2,4-triazol-4-yl)piperidine?
1-tert-butyl-3-fluoro-4-(1,2,4-triazol-4-yl)piperidine has a molecular weight of 226.30 g/mol, XLogP of 1.66, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-fluoro-4-(1,2,4-triazol-4-yl)piperidine is sourced from PubChem (CID 140911441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).