[1-[1-[[2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]triazol-4-yl]methanamine

C16H20F3N5O — CID 30957595

IUPAC[1-[1-[[2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]triazol-4-yl]methanamine
SMILESNCc1cn(C2CCN(Cc3ccccc3OC(F)(F)F)CC2)nn1
InChIInChI=1S/C16H20F3N5O/c17-16(18,19)25-15-4-2-1-3-12(15)10-23-7-5-14(6-8-23)24-11-13(9-20)21-22-24/h1-4,11,14H,5-10,20H2
InChIKeyIFJRNNJVKVJRKG-UHFFFAOYSA-N
MW355.36 g/mol
LogP2.47
Rot. Bonds5

About [1-[1-[[2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]triazol-4-yl]methanamine

[1-[1-[[2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]triazol-4-yl]methanamine (PubChem CID 30957595) has the molecular formula C16H20F3N5O and a molecular weight of 355.36 g/mol. Its IUPAC name is [1-[1-[[2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]triazol-4-yl]methanamine.

Molecular Properties

Compound Name[1-[1-[[2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]triazol-4-yl]methanamine
PubChem CID30957595
Molecular FormulaC16H20F3N5O
Molecular Weight355.36 g/mol
Exact Mass355.16
IUPAC Name[1-[1-[[2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]triazol-4-yl]methanamine
SMILESNCc1cn(C2CCN(Cc3ccccc3OC(F)(F)F)CC2)nn1
InChIInChI=1S/C16H20F3N5O/c17-16(18,19)25-15-4-2-1-3-12(15)10-23-7-5-14(6-8-23)24-11-13(9-20)21-22-24/h1-4,11,14H,5-10,20H2
InChIKeyIFJRNNJVKVJRKG-UHFFFAOYSA-N
XLogP2.47
TPSA69.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.36
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-[1-[[2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]triazol-4-yl]methanamine?
The IUPAC name of [1-[1-[[2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]triazol-4-yl]methanamine (CID 30957595) is [1-[1-[[2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]triazol-4-yl]methanamine.
What is the SMILES notation for [1-[1-[[2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]triazol-4-yl]methanamine?
The canonical SMILES for [1-[1-[[2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]triazol-4-yl]methanamine is NCc1cn(C2CCN(Cc3ccccc3OC(F)(F)F)CC2)nn1.
What is the InChIKey of [1-[1-[[2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]triazol-4-yl]methanamine?
The InChIKey is IFJRNNJVKVJRKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3N5O/c17-16(18,19)25-15-4-2-1-3-12(15)10-23-7-5-14(6-8-23)24-11-13(9-20)21-22-24/h1-4,11,14H,5-10,20H2.
What are the key properties of [1-[1-[[2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]triazol-4-yl]methanamine?
[1-[1-[[2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]triazol-4-yl]methanamine has a molecular weight of 355.36 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[1-[[2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]triazol-4-yl]methanamine is sourced from PubChem (CID 30957595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).