3-[3-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-5-fluorophenyl]prop-2-yn-1-ol

C16H15ClFNOS — CID 79698117

IUPAC3-[3-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-5-fluorophenyl]prop-2-yn-1-ol
SMILESCN(Cc1cc(F)cc(C#CCO)c1)Cc1ccc(Cl)s1
InChIInChI=1S/C16H15ClFNOS/c1-19(11-15-4-5-16(17)21-15)10-13-7-12(3-2-6-20)8-14(18)9-13/h4-5,7-9,20H,6,10-11H2,1H3
InChIKeySHOWBZCRLPYHEZ-UHFFFAOYSA-N
MW323.82 g/mol
LogP3.52
Rot. Bonds4

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

3-[3-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-5-fluorophenyl]prop-2-yn-1-ol (PubChem CID 79698117) has the molecular formula C16H15ClFNOS and a molecular weight of 323.82 g/mol. Its IUPAC name is 3-[3-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-5-fluorophenyl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[3-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-5-fluorophenyl]prop-2-yn-1-ol
PubChem CID79698117
Molecular FormulaC16H15ClFNOS
Molecular Weight323.82 g/mol
Exact Mass323.05
IUPAC Name3-[3-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-5-fluorophenyl]prop-2-yn-1-ol
SMILESCN(Cc1cc(F)cc(C#CCO)c1)Cc1ccc(Cl)s1
InChIInChI=1S/C16H15ClFNOS/c1-19(11-15-4-5-16(17)21-15)10-13-7-12(3-2-6-20)8-14(18)9-13/h4-5,7-9,20H,6,10-11H2,1H3
InChIKeySHOWBZCRLPYHEZ-UHFFFAOYSA-N
XLogP3.52
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.82
LogP ≤ 53.52
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

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
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
3-[3-fluoro-5-[[methyl(2-thiophen-2-ylethyl)amino]methyl]phenyl]prop-2-yn-1-ol
CID 79699231
4-[3-fluoro-5-[[methyl(thiophen-2-ylmethyl)amino]methyl]phenyl]but-3-yn-1-ol
CID 79698643
3-[3-[(N,4-dimethylanilino)methyl]-5-fluorophenyl]prop-2-yn-1-ol
CID 79698941
3-[3-fluoro-5-[[methyl-(4-methylcyclohexyl)amino]methyl]phenyl]prop-2-yn-1-ol
CID 79698357
3-[3-fluoro-5-[[2-hydroxyethyl(propyl)amino]methyl]phenyl]prop-2-yn-1-ol
CID 79709931
3-[[3-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methyl-methylamino]butanenitrile
CID 79710922
3-[3-[[cyclopropyl(ethyl)amino]methyl]-5-fluorophenyl]prop-2-yn-1-ol
CID 79710746
2-amino-4-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]phenol
CID 61438284

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-5-fluorophenyl]prop-2-yn-1-ol?
The IUPAC name of 3-[3-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-5-fluorophenyl]prop-2-yn-1-ol (CID 79698117) is 3-[3-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-5-fluorophenyl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[3-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-5-fluorophenyl]prop-2-yn-1-ol?
The canonical SMILES for 3-[3-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-5-fluorophenyl]prop-2-yn-1-ol is CN(Cc1cc(F)cc(C#CCO)c1)Cc1ccc(Cl)s1.
What is the InChIKey of 3-[3-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-5-fluorophenyl]prop-2-yn-1-ol?
The InChIKey is SHOWBZCRLPYHEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClFNOS/c1-19(11-15-4-5-16(17)21-15)10-13-7-12(3-2-6-20)8-14(18)9-13/h4-5,7-9,20H,6,10-11H2,1H3.
What are the key properties of 3-[3-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-5-fluorophenyl]prop-2-yn-1-ol?
3-[3-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-5-fluorophenyl]prop-2-yn-1-ol has a molecular weight of 323.82 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-5-fluorophenyl]prop-2-yn-1-ol is sourced from PubChem (CID 79698117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).