2-[1-[1-[(2,3,6-trifluorophenyl)methyl]piperidin-4-yl]triazol-4-yl]ethanol

C16H19F3N4O — CID 30936370

IUPAC2-[1-[1-[(2,3,6-trifluorophenyl)methyl]piperidin-4-yl]triazol-4-yl]ethanol
SMILESOCCc1cn(C2CCN(Cc3c(F)ccc(F)c3F)CC2)nn1
InChIInChI=1S/C16H19F3N4O/c17-14-1-2-15(18)16(19)13(14)10-22-6-3-12(4-7-22)23-9-11(5-8-24)20-21-23/h1-2,9,12,24H,3-8,10H2
InChIKeyDHMMYQDTNLWCRH-UHFFFAOYSA-N
MW340.35 g/mol
LogP2.07
Rot. Bonds5

About 2-[1-[1-[(2,3,6-trifluorophenyl)methyl]piperidin-4-yl]triazol-4-yl]ethanol

2-[1-[1-[(2,3,6-trifluorophenyl)methyl]piperidin-4-yl]triazol-4-yl]ethanol (PubChem CID 30936370) has the molecular formula C16H19F3N4O and a molecular weight of 340.35 g/mol. Its IUPAC name is 2-[1-[1-[(2,3,6-trifluorophenyl)methyl]piperidin-4-yl]triazol-4-yl]ethanol.

Molecular Properties

Compound Name2-[1-[1-[(2,3,6-trifluorophenyl)methyl]piperidin-4-yl]triazol-4-yl]ethanol
PubChem CID30936370
Molecular FormulaC16H19F3N4O
Molecular Weight340.35 g/mol
Exact Mass340.15
IUPAC Name2-[1-[1-[(2,3,6-trifluorophenyl)methyl]piperidin-4-yl]triazol-4-yl]ethanol
SMILESOCCc1cn(C2CCN(Cc3c(F)ccc(F)c3F)CC2)nn1
InChIInChI=1S/C16H19F3N4O/c17-14-1-2-15(18)16(19)13(14)10-22-6-3-12(4-7-22)23-9-11(5-8-24)20-21-23/h1-2,9,12,24H,3-8,10H2
InChIKeyDHMMYQDTNLWCRH-UHFFFAOYSA-N
XLogP2.07
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.35
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[1-[(2,3,6-trifluorophenyl)methyl]piperidin-4-yl]triazol-4-yl]ethanol?
The IUPAC name of 2-[1-[1-[(2,3,6-trifluorophenyl)methyl]piperidin-4-yl]triazol-4-yl]ethanol (CID 30936370) is 2-[1-[1-[(2,3,6-trifluorophenyl)methyl]piperidin-4-yl]triazol-4-yl]ethanol.
What is the SMILES notation for 2-[1-[1-[(2,3,6-trifluorophenyl)methyl]piperidin-4-yl]triazol-4-yl]ethanol?
The canonical SMILES for 2-[1-[1-[(2,3,6-trifluorophenyl)methyl]piperidin-4-yl]triazol-4-yl]ethanol is OCCc1cn(C2CCN(Cc3c(F)ccc(F)c3F)CC2)nn1.
What is the InChIKey of 2-[1-[1-[(2,3,6-trifluorophenyl)methyl]piperidin-4-yl]triazol-4-yl]ethanol?
The InChIKey is DHMMYQDTNLWCRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N4O/c17-14-1-2-15(18)16(19)13(14)10-22-6-3-12(4-7-22)23-9-11(5-8-24)20-21-23/h1-2,9,12,24H,3-8,10H2.
What are the key properties of 2-[1-[1-[(2,3,6-trifluorophenyl)methyl]piperidin-4-yl]triazol-4-yl]ethanol?
2-[1-[1-[(2,3,6-trifluorophenyl)methyl]piperidin-4-yl]triazol-4-yl]ethanol has a molecular weight of 340.35 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[1-[(2,3,6-trifluorophenyl)methyl]piperidin-4-yl]triazol-4-yl]ethanol is sourced from PubChem (CID 30936370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).