3-[3-fluoro-5-[[methyl(thiophen-3-ylmethyl)amino]methyl]phenyl]prop-2-yn-1-ol

C16H16FNOS — CID 79710306

IUPAC3-[3-fluoro-5-[[methyl(thiophen-3-ylmethyl)amino]methyl]phenyl]prop-2-yn-1-ol
SMILESCN(Cc1ccsc1)Cc1cc(F)cc(C#CCO)c1
InChIInChI=1S/C16H16FNOS/c1-18(10-14-4-6-20-12-14)11-15-7-13(3-2-5-19)8-16(17)9-15/h4,6-9,12,19H,5,10-11H2,1H3
InChIKeyZLWJQOXOIXDGGY-UHFFFAOYSA-N
MW289.38 g/mol
LogP2.86
Rot. Bonds4

About 3-[3-fluoro-5-[[methyl(thiophen-3-ylmethyl)amino]methyl]phenyl]prop-2-yn-1-ol

3-[3-fluoro-5-[[methyl(thiophen-3-ylmethyl)amino]methyl]phenyl]prop-2-yn-1-ol (PubChem CID 79710306) has the molecular formula C16H16FNOS and a molecular weight of 289.38 g/mol. Its IUPAC name is 3-[3-fluoro-5-[[methyl(thiophen-3-ylmethyl)amino]methyl]phenyl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[3-fluoro-5-[[methyl(thiophen-3-ylmethyl)amino]methyl]phenyl]prop-2-yn-1-ol
PubChem CID79710306
Molecular FormulaC16H16FNOS
Molecular Weight289.38 g/mol
Exact Mass289.09
IUPAC Name3-[3-fluoro-5-[[methyl(thiophen-3-ylmethyl)amino]methyl]phenyl]prop-2-yn-1-ol
SMILESCN(Cc1ccsc1)Cc1cc(F)cc(C#CCO)c1
InChIInChI=1S/C16H16FNOS/c1-18(10-14-4-6-20-12-14)11-15-7-13(3-2-5-19)8-16(17)9-15/h4,6-9,12,19H,5,10-11H2,1H3
InChIKeyZLWJQOXOIXDGGY-UHFFFAOYSA-N
XLogP2.86
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-5-[[methyl(thiophen-3-ylmethyl)amino]methyl]phenyl]prop-2-yn-1-ol?
The IUPAC name of 3-[3-fluoro-5-[[methyl(thiophen-3-ylmethyl)amino]methyl]phenyl]prop-2-yn-1-ol (CID 79710306) is 3-[3-fluoro-5-[[methyl(thiophen-3-ylmethyl)amino]methyl]phenyl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[3-fluoro-5-[[methyl(thiophen-3-ylmethyl)amino]methyl]phenyl]prop-2-yn-1-ol?
The canonical SMILES for 3-[3-fluoro-5-[[methyl(thiophen-3-ylmethyl)amino]methyl]phenyl]prop-2-yn-1-ol is CN(Cc1ccsc1)Cc1cc(F)cc(C#CCO)c1.
What is the InChIKey of 3-[3-fluoro-5-[[methyl(thiophen-3-ylmethyl)amino]methyl]phenyl]prop-2-yn-1-ol?
The InChIKey is ZLWJQOXOIXDGGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNOS/c1-18(10-14-4-6-20-12-14)11-15-7-13(3-2-5-19)8-16(17)9-15/h4,6-9,12,19H,5,10-11H2,1H3.
What are the key properties of 3-[3-fluoro-5-[[methyl(thiophen-3-ylmethyl)amino]methyl]phenyl]prop-2-yn-1-ol?
3-[3-fluoro-5-[[methyl(thiophen-3-ylmethyl)amino]methyl]phenyl]prop-2-yn-1-ol has a molecular weight of 289.38 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-fluoro-5-[[methyl(thiophen-3-ylmethyl)amino]methyl]phenyl]prop-2-yn-1-ol is sourced from PubChem (CID 79710306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).