1-[5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1H-1,2,4-triazol-3-yl]piperidin-3-amine

C10H13F6N5 — CID 103309490

IUPAC1-[5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1H-1,2,4-triazol-3-yl]piperidin-3-amine
SMILESNC1CCCN(c2n[nH]c(C(C(F)(F)F)C(F)(F)F)n2)C1
InChIInChI=1S/C10H13F6N5/c11-9(12,13)6(10(14,15)16)7-18-8(20-19-7)21-3-1-2-5(17)4-21/h5-6H,1-4,17H2,(H,18,19,20)
InChIKeyZGCXNRZUACWXMS-UHFFFAOYSA-N
MW317.24 g/mol
LogP1.94
Rot. Bonds2

About 1-[5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1H-1,2,4-triazol-3-yl]piperidin-3-amine

1-[5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1H-1,2,4-triazol-3-yl]piperidin-3-amine (PubChem CID 103309490) has the molecular formula C10H13F6N5 and a molecular weight of 317.24 g/mol. Its IUPAC name is 1-[5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1H-1,2,4-triazol-3-yl]piperidin-3-amine.

Molecular Properties

Compound Name1-[5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1H-1,2,4-triazol-3-yl]piperidin-3-amine
PubChem CID103309490
Molecular FormulaC10H13F6N5
Molecular Weight317.24 g/mol
Exact Mass317.11
IUPAC Name1-[5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1H-1,2,4-triazol-3-yl]piperidin-3-amine
SMILESNC1CCCN(c2n[nH]c(C(C(F)(F)F)C(F)(F)F)n2)C1
InChIInChI=1S/C10H13F6N5/c11-9(12,13)6(10(14,15)16)7-18-8(20-19-7)21-3-1-2-5(17)4-21/h5-6H,1-4,17H2,(H,18,19,20)
InChIKeyZGCXNRZUACWXMS-UHFFFAOYSA-N
XLogP1.94
TPSA70.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.24
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1H-1,2,4-triazol-3-yl]piperidin-3-amine?
The IUPAC name of 1-[5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1H-1,2,4-triazol-3-yl]piperidin-3-amine (CID 103309490) is 1-[5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1H-1,2,4-triazol-3-yl]piperidin-3-amine.
What is the SMILES notation for 1-[5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1H-1,2,4-triazol-3-yl]piperidin-3-amine?
The canonical SMILES for 1-[5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1H-1,2,4-triazol-3-yl]piperidin-3-amine is NC1CCCN(c2n[nH]c(C(C(F)(F)F)C(F)(F)F)n2)C1.
What is the InChIKey of 1-[5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1H-1,2,4-triazol-3-yl]piperidin-3-amine?
The InChIKey is ZGCXNRZUACWXMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F6N5/c11-9(12,13)6(10(14,15)16)7-18-8(20-19-7)21-3-1-2-5(17)4-21/h5-6H,1-4,17H2,(H,18,19,20).
What are the key properties of 1-[5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1H-1,2,4-triazol-3-yl]piperidin-3-amine?
1-[5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1H-1,2,4-triazol-3-yl]piperidin-3-amine has a molecular weight of 317.24 g/mol, XLogP of 1.94, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(1,1,1,3,3,3-hexafluoropropan-2-yl)-1H-1,2,4-triazol-3-yl]piperidin-3-amine is sourced from PubChem (CID 103309490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).