2,2,2-trifluoro-1-[1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]piperidin-4-yl]ethanol

C14H23F3N4O — CID 110009329

IUPAC2,2,2-trifluoro-1-[1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]piperidin-4-yl]ethanol
SMILESCC(C)Cn1ncnc1CN1CCC(C(O)C(F)(F)F)CC1
InChIInChI=1S/C14H23F3N4O/c1-10(2)7-21-12(18-9-19-21)8-20-5-3-11(4-6-20)13(22)14(15,16)17/h9-11,13,22H,3-8H2,1-2H3
InChIKeyBPDMOFOXRIVAFA-UHFFFAOYSA-N
MW320.36 g/mol
LogP2.07
Rot. Bonds5

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

2,2,2-trifluoro-1-[1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]piperidin-4-yl]ethanol (PubChem CID 110009329) has the molecular formula C14H23F3N4O and a molecular weight of 320.36 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]piperidin-4-yl]ethanol.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]piperidin-4-yl]ethanol
PubChem CID110009329
Molecular FormulaC14H23F3N4O
Molecular Weight320.36 g/mol
Exact Mass320.18
IUPAC Name2,2,2-trifluoro-1-[1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]piperidin-4-yl]ethanol
SMILESCC(C)Cn1ncnc1CN1CCC(C(O)C(F)(F)F)CC1
InChIInChI=1S/C14H23F3N4O/c1-10(2)7-21-12(18-9-19-21)8-20-5-3-11(4-6-20)13(22)14(15,16)17/h9-11,13,22H,3-8H2,1-2H3
InChIKeyBPDMOFOXRIVAFA-UHFFFAOYSA-N
XLogP2.07
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.36
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]piperidin-4-yl]ethanol?
The IUPAC name of 2,2,2-trifluoro-1-[1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]piperidin-4-yl]ethanol (CID 110009329) is 2,2,2-trifluoro-1-[1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]piperidin-4-yl]ethanol.
What is the SMILES notation for 2,2,2-trifluoro-1-[1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]piperidin-4-yl]ethanol?
The canonical SMILES for 2,2,2-trifluoro-1-[1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]piperidin-4-yl]ethanol is CC(C)Cn1ncnc1CN1CCC(C(O)C(F)(F)F)CC1.
What is the InChIKey of 2,2,2-trifluoro-1-[1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]piperidin-4-yl]ethanol?
The InChIKey is BPDMOFOXRIVAFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23F3N4O/c1-10(2)7-21-12(18-9-19-21)8-20-5-3-11(4-6-20)13(22)14(15,16)17/h9-11,13,22H,3-8H2,1-2H3.
What are the key properties of 2,2,2-trifluoro-1-[1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]piperidin-4-yl]ethanol?
2,2,2-trifluoro-1-[1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]piperidin-4-yl]ethanol has a molecular weight of 320.36 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 2,2,2-trifluoro-1-[1-[[2-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]piperidin-4-yl]ethanol is sourced from PubChem (CID 110009329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).