tert-butyl 5,5-difluoro-2-(1H-1,2,4-triazol-5-yl)piperidine-1-carboxylate

C12H18F2N4O2 — CID 177148051

IUPACtert-butyl 5,5-difluoro-2-(1H-1,2,4-triazol-5-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(F)(F)CCC1c1ncn[nH]1
InChIInChI=1S/C12H18F2N4O2/c1-11(2,3)20-10(19)18-6-12(13,14)5-4-8(18)9-15-7-16-17-9/h7-8H,4-6H2,1-3H3,(H,15,16,17)
InChIKeyBJMDNTPRCSUCNX-UHFFFAOYSA-N
MW288.30 g/mol
LogP2.51
Rot. Bonds1

About tert-butyl 5,5-difluoro-2-(1H-1,2,4-triazol-5-yl)piperidine-1-carboxylate

tert-butyl 5,5-difluoro-2-(1H-1,2,4-triazol-5-yl)piperidine-1-carboxylate (PubChem CID 177148051) has the molecular formula C12H18F2N4O2 and a molecular weight of 288.30 g/mol. Its IUPAC name is tert-butyl 5,5-difluoro-2-(1H-1,2,4-triazol-5-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5,5-difluoro-2-(1H-1,2,4-triazol-5-yl)piperidine-1-carboxylate
PubChem CID177148051
Molecular FormulaC12H18F2N4O2
Molecular Weight288.30 g/mol
Exact Mass288.14
IUPAC Nametert-butyl 5,5-difluoro-2-(1H-1,2,4-triazol-5-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(F)(F)CCC1c1ncn[nH]1
InChIInChI=1S/C12H18F2N4O2/c1-11(2,3)20-10(19)18-6-12(13,14)5-4-8(18)9-15-7-16-17-9/h7-8H,4-6H2,1-3H3,(H,15,16,17)
InChIKeyBJMDNTPRCSUCNX-UHFFFAOYSA-N
XLogP2.51
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5,5-difluoro-2-(1H-1,2,4-triazol-5-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 5,5-difluoro-2-(1H-1,2,4-triazol-5-yl)piperidine-1-carboxylate (CID 177148051) is tert-butyl 5,5-difluoro-2-(1H-1,2,4-triazol-5-yl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 5,5-difluoro-2-(1H-1,2,4-triazol-5-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 5,5-difluoro-2-(1H-1,2,4-triazol-5-yl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(F)(F)CCC1c1ncn[nH]1.
What is the InChIKey of tert-butyl 5,5-difluoro-2-(1H-1,2,4-triazol-5-yl)piperidine-1-carboxylate?
The InChIKey is BJMDNTPRCSUCNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F2N4O2/c1-11(2,3)20-10(19)18-6-12(13,14)5-4-8(18)9-15-7-16-17-9/h7-8H,4-6H2,1-3H3,(H,15,16,17).
What are the key properties of tert-butyl 5,5-difluoro-2-(1H-1,2,4-triazol-5-yl)piperidine-1-carboxylate?
tert-butyl 5,5-difluoro-2-(1H-1,2,4-triazol-5-yl)piperidine-1-carboxylate has a molecular weight of 288.30 g/mol, XLogP of 2.51, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5,5-difluoro-2-(1H-1,2,4-triazol-5-yl)piperidine-1-carboxylate is sourced from PubChem (CID 177148051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).