3-[5-[[3-(2-fluorophenyl)propylamino]methyl]thiophen-3-yl]prop-2-yn-1-ol

C17H18FNOS — CID 131895380

IUPAC3-[5-[[3-(2-fluorophenyl)propylamino]methyl]thiophen-3-yl]prop-2-yn-1-ol
SMILESOCC#Cc1csc(CNCCCc2ccccc2F)c1
InChIInChI=1S/C17H18FNOS/c18-17-8-2-1-6-15(17)7-3-9-19-12-16-11-14(13-21-16)5-4-10-20/h1-2,6,8,11,13,19-20H,3,7,9-10,12H2
InChIKeyYUTNUDKBZGODCK-UHFFFAOYSA-N
MW303.40 g/mol
LogP2.95
Rot. Bonds6

About 3-[5-[[3-(2-fluorophenyl)propylamino]methyl]thiophen-3-yl]prop-2-yn-1-ol

3-[5-[[3-(2-fluorophenyl)propylamino]methyl]thiophen-3-yl]prop-2-yn-1-ol (PubChem CID 131895380) has the molecular formula C17H18FNOS and a molecular weight of 303.40 g/mol. Its IUPAC name is 3-[5-[[3-(2-fluorophenyl)propylamino]methyl]thiophen-3-yl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[5-[[3-(2-fluorophenyl)propylamino]methyl]thiophen-3-yl]prop-2-yn-1-ol
PubChem CID131895380
Molecular FormulaC17H18FNOS
Molecular Weight303.40 g/mol
Exact Mass303.11
IUPAC Name3-[5-[[3-(2-fluorophenyl)propylamino]methyl]thiophen-3-yl]prop-2-yn-1-ol
SMILESOCC#Cc1csc(CNCCCc2ccccc2F)c1
InChIInChI=1S/C17H18FNOS/c18-17-8-2-1-6-15(17)7-3-9-19-12-16-11-14(13-21-16)5-4-10-20/h1-2,6,8,11,13,19-20H,3,7,9-10,12H2
InChIKeyYUTNUDKBZGODCK-UHFFFAOYSA-N
XLogP2.95
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[[3-(2-fluorophenyl)propylamino]methyl]thiophen-3-yl]prop-2-yn-1-ol?
The IUPAC name of 3-[5-[[3-(2-fluorophenyl)propylamino]methyl]thiophen-3-yl]prop-2-yn-1-ol (CID 131895380) is 3-[5-[[3-(2-fluorophenyl)propylamino]methyl]thiophen-3-yl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[5-[[3-(2-fluorophenyl)propylamino]methyl]thiophen-3-yl]prop-2-yn-1-ol?
The canonical SMILES for 3-[5-[[3-(2-fluorophenyl)propylamino]methyl]thiophen-3-yl]prop-2-yn-1-ol is OCC#Cc1csc(CNCCCc2ccccc2F)c1.
What is the InChIKey of 3-[5-[[3-(2-fluorophenyl)propylamino]methyl]thiophen-3-yl]prop-2-yn-1-ol?
The InChIKey is YUTNUDKBZGODCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FNOS/c18-17-8-2-1-6-15(17)7-3-9-19-12-16-11-14(13-21-16)5-4-10-20/h1-2,6,8,11,13,19-20H,3,7,9-10,12H2.
What are the key properties of 3-[5-[[3-(2-fluorophenyl)propylamino]methyl]thiophen-3-yl]prop-2-yn-1-ol?
3-[5-[[3-(2-fluorophenyl)propylamino]methyl]thiophen-3-yl]prop-2-yn-1-ol has a molecular weight of 303.40 g/mol, XLogP of 2.95, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[3-(2-fluorophenyl)propylamino]methyl]thiophen-3-yl]prop-2-yn-1-ol is sourced from PubChem (CID 131895380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).