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

C17H18FNOS — CID 79699231

IUPAC3-[3-fluoro-5-[[methyl(2-thiophen-2-ylethyl)amino]methyl]phenyl]prop-2-yn-1-ol
SMILESCN(CCc1cccs1)Cc1cc(F)cc(C#CCO)c1
InChIInChI=1S/C17H18FNOS/c1-19(7-6-17-5-3-9-21-17)13-15-10-14(4-2-8-20)11-16(18)12-15/h3,5,9-12,20H,6-8,13H2,1H3
InChIKeyGMIKSBMWWYXADQ-UHFFFAOYSA-N
MW303.40 g/mol
LogP2.91
Rot. Bonds5

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

3-[3-fluoro-5-[[methyl(2-thiophen-2-ylethyl)amino]methyl]phenyl]prop-2-yn-1-ol (PubChem CID 79699231) has the molecular formula C17H18FNOS and a molecular weight of 303.40 g/mol. Its IUPAC name is 3-[3-fluoro-5-[[methyl(2-thiophen-2-ylethyl)amino]methyl]phenyl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[3-fluoro-5-[[methyl(2-thiophen-2-ylethyl)amino]methyl]phenyl]prop-2-yn-1-ol
PubChem CID79699231
Molecular FormulaC17H18FNOS
Molecular Weight303.40 g/mol
Exact Mass303.11
IUPAC Name3-[3-fluoro-5-[[methyl(2-thiophen-2-ylethyl)amino]methyl]phenyl]prop-2-yn-1-ol
SMILESCN(CCc1cccs1)Cc1cc(F)cc(C#CCO)c1
InChIInChI=1S/C17H18FNOS/c1-19(7-6-17-5-3-9-21-17)13-15-10-14(4-2-8-20)11-16(18)12-15/h3,5,9-12,20H,6-8,13H2,1H3
InChIKeyGMIKSBMWWYXADQ-UHFFFAOYSA-N
XLogP2.91
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[3-fluoro-5-[[methyl(thiophen-2-ylmethyl)amino]methyl]phenyl]but-3-yn-1-ol
CID 79698643
3-[3-fluoro-5-[[methyl(thiophen-3-ylmethyl)amino]methyl]phenyl]prop-2-yn-1-ol
CID 79710306
3-[3-fluoro-5-[[furan-3-ylmethyl(methyl)amino]methyl]phenyl]prop-2-yn-1-ol
CID 79709774
3-[3-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-5-fluorophenyl]prop-2-yn-1-ol
CID 79698117
1-[[3-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methyl-methylamino]propan-2-ol
CID 79710757
1-[[3-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methyl-methylamino]-2-methylpropan-2-ol
CID 79710028
4-[3-fluoro-5-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]but-3-yn-1-ol
CID 79703818
3-[3-[(N,4-dimethylanilino)methyl]-5-fluorophenyl]prop-2-yn-1-ol
CID 79698941
3-[3-fluoro-5-[[2-hydroxyethyl(propyl)amino]methyl]phenyl]prop-2-yn-1-ol
CID 79709931
2-fluoro-5-[[methyl(2-thiophen-2-ylethyl)amino]methyl]benzonitrile
CID 103758567
3-[3-fluoro-5-[[methyl-(4-methylcyclohexyl)amino]methyl]phenyl]prop-2-yn-1-ol
CID 79698357
4-[3-[[3-(dimethylamino)propyl-methylamino]methyl]-5-fluorophenyl]but-3-yn-1-ol
CID 79699195

Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-5-[[methyl(2-thiophen-2-ylethyl)amino]methyl]phenyl]prop-2-yn-1-ol?
The IUPAC name of 3-[3-fluoro-5-[[methyl(2-thiophen-2-ylethyl)amino]methyl]phenyl]prop-2-yn-1-ol (CID 79699231) is 3-[3-fluoro-5-[[methyl(2-thiophen-2-ylethyl)amino]methyl]phenyl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[3-fluoro-5-[[methyl(2-thiophen-2-ylethyl)amino]methyl]phenyl]prop-2-yn-1-ol?
The canonical SMILES for 3-[3-fluoro-5-[[methyl(2-thiophen-2-ylethyl)amino]methyl]phenyl]prop-2-yn-1-ol is CN(CCc1cccs1)Cc1cc(F)cc(C#CCO)c1.
What is the InChIKey of 3-[3-fluoro-5-[[methyl(2-thiophen-2-ylethyl)amino]methyl]phenyl]prop-2-yn-1-ol?
The InChIKey is GMIKSBMWWYXADQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FNOS/c1-19(7-6-17-5-3-9-21-17)13-15-10-14(4-2-8-20)11-16(18)12-15/h3,5,9-12,20H,6-8,13H2,1H3.
What are the key properties of 3-[3-fluoro-5-[[methyl(2-thiophen-2-ylethyl)amino]methyl]phenyl]prop-2-yn-1-ol?
3-[3-fluoro-5-[[methyl(2-thiophen-2-ylethyl)amino]methyl]phenyl]prop-2-yn-1-ol has a molecular weight of 303.40 g/mol, XLogP of 2.91, 5 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(2-thiophen-2-ylethyl)amino]methyl]phenyl]prop-2-yn-1-ol is sourced from PubChem (CID 79699231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).