3-[5-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol

C14H17F3N2OS — CID 62967548

IUPAC3-[5-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol
SMILESOCC#Cc1csc(CN2CCN(CC(F)(F)F)CC2)c1
InChIInChI=1S/C14H17F3N2OS/c15-14(16,17)11-19-5-3-18(4-6-19)9-13-8-12(10-21-13)2-1-7-20/h8,10,20H,3-7,9,11H2
InChIKeyZNHKFJPRAAADQT-UHFFFAOYSA-N
MW318.36 g/mol
LogP1.77
Rot. Bonds3

About 3-[5-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol

3-[5-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol (PubChem CID 62967548) has the molecular formula C14H17F3N2OS and a molecular weight of 318.36 g/mol. Its IUPAC name is 3-[5-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[5-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol
PubChem CID62967548
Molecular FormulaC14H17F3N2OS
Molecular Weight318.36 g/mol
Exact Mass318.10
IUPAC Name3-[5-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol
SMILESOCC#Cc1csc(CN2CCN(CC(F)(F)F)CC2)c1
InChIInChI=1S/C14H17F3N2OS/c15-14(16,17)11-19-5-3-18(4-6-19)9-13-8-12(10-21-13)2-1-7-20/h8,10,20H,3-7,9,11H2
InChIKeyZNHKFJPRAAADQT-UHFFFAOYSA-N
XLogP1.77
TPSA26.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.36
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(5-{[(2-Azepan-1-ylethyl)(methyl)amino]methyl}-3-thienyl)prop-2-yn-1-ol
CID 131908500
2-[4-[(3-Methylthiophen-2-yl)methyl]piperazin-1-yl]ethanol
CID 779464
3-{5-[(4-Cyclohexyl-1,4-diazepan-1-yl)methyl]-3-thienyl}prop-2-yn-1-ol
CID 50970091
1-{[4-(Pyrrolidin-1-ylmethyl)-2-thienyl]methyl}-4-(2,2,2-trifluoroethyl)piperazine
CID 131896536
3-[5-[[[(2R)-1-ethylpiperidin-2-yl]methylamino]methyl]thiophen-3-yl]prop-2-yn-1-ol
CID 164632155
3-(5-{[[1-(2-Fluorobenzyl)-3-piperidinyl](methyl)amino]methyl}-2-thienyl)-2-propyn-1-ol
CID 45236408
3,3,3-trifluoro-N-[[4-(3-hydroxyprop-1-ynyl)thiophen-2-yl]methyl]-N-methylpropanamide
CID 54984468
3,3,3-trifluoro-N-[[5-(3-hydroxyprop-1-ynyl)thiophen-3-yl]methyl]-N-methylpropanamide
CID 54986572
3,3,3-trifluoro-N-[[5-(4-hydroxybut-1-ynyl)thiophen-3-yl]methyl]-N-methylpropanamide
CID 61565690
3,3,3-trifluoro-N-[[4-(4-hydroxybut-1-ynyl)thiophen-2-yl]methyl]-N-methylpropanamide
CID 61568973
3-[2-[[Methyl(2,2,2-trifluoroethyl)amino]methyl]thiophen-3-yl]prop-2-yn-1-ol
CID 61726166
4-[2-[[Methyl(2,2,2-trifluoroethyl)amino]methyl]thiophen-3-yl]but-3-yn-1-ol
CID 61726167

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol?
The IUPAC name of 3-[5-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol (CID 62967548) is 3-[5-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[5-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol?
The canonical SMILES for 3-[5-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol is OCC#Cc1csc(CN2CCN(CC(F)(F)F)CC2)c1.
What is the InChIKey of 3-[5-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol?
The InChIKey is ZNHKFJPRAAADQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N2OS/c15-14(16,17)11-19-5-3-18(4-6-19)9-13-8-12(10-21-13)2-1-7-20/h8,10,20H,3-7,9,11H2.
What are the key properties of 3-[5-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol?
3-[5-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol has a molecular weight of 318.36 g/mol, XLogP of 1.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]thiophen-3-yl]prop-2-yn-1-ol is sourced from PubChem (CID 62967548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).