4-[3-fluoro-5-[[methyl(thiophen-2-ylmethyl)amino]methyl]phenyl]but-3-yn-1-ol

C17H18FNOS — CID 79698643

IUPAC4-[3-fluoro-5-[[methyl(thiophen-2-ylmethyl)amino]methyl]phenyl]but-3-yn-1-ol
SMILESCN(Cc1cc(F)cc(C#CCCO)c1)Cc1cccs1
InChIInChI=1S/C17H18FNOS/c1-19(13-17-6-4-8-21-17)12-15-9-14(5-2-3-7-20)10-16(18)11-15/h4,6,8-11,20H,3,7,12-13H2,1H3
InChIKeyLDORTKHXKIEDIZ-UHFFFAOYSA-N
MW303.40 g/mol
LogP3.25
Rot. Bonds5

About 4-[3-fluoro-5-[[methyl(thiophen-2-ylmethyl)amino]methyl]phenyl]but-3-yn-1-ol

4-[3-fluoro-5-[[methyl(thiophen-2-ylmethyl)amino]methyl]phenyl]but-3-yn-1-ol (PubChem CID 79698643) has the molecular formula C17H18FNOS and a molecular weight of 303.40 g/mol. Its IUPAC name is 4-[3-fluoro-5-[[methyl(thiophen-2-ylmethyl)amino]methyl]phenyl]but-3-yn-1-ol.

Molecular Properties

Compound Name4-[3-fluoro-5-[[methyl(thiophen-2-ylmethyl)amino]methyl]phenyl]but-3-yn-1-ol
PubChem CID79698643
Molecular FormulaC17H18FNOS
Molecular Weight303.40 g/mol
Exact Mass303.11
IUPAC Name4-[3-fluoro-5-[[methyl(thiophen-2-ylmethyl)amino]methyl]phenyl]but-3-yn-1-ol
SMILESCN(Cc1cc(F)cc(C#CCCO)c1)Cc1cccs1
InChIInChI=1S/C17H18FNOS/c1-19(13-17-6-4-8-21-17)12-15-9-14(5-2-3-7-20)10-16(18)11-15/h4,6,8-11,20H,3,7,12-13H2,1H3
InChIKeyLDORTKHXKIEDIZ-UHFFFAOYSA-N
XLogP3.25
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 ≤ 53.25
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(2-thiophen-2-ylethyl)amino]methyl]phenyl]prop-2-yn-1-ol
CID 79699231
4-[3-fluoro-5-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]but-3-yn-1-ol
CID 79703818
4-[3-fluoro-5-[[2-hydroxypropyl(methyl)amino]methyl]phenyl]but-3-yn-1-ol
CID 79710682
4-[3-[[3-(dimethylamino)propyl-methylamino]methyl]-5-fluorophenyl]but-3-yn-1-ol
CID 79699195
3-[[3-fluoro-5-(4-hydroxybut-1-ynyl)phenyl]methyl-methylamino]-2-methylpropanenitrile
CID 79710530
3-[3-fluoro-5-[[methyl(thiophen-3-ylmethyl)amino]methyl]phenyl]prop-2-yn-1-ol
CID 79710306
3-[3-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-5-fluorophenyl]prop-2-yn-1-ol
CID 79698117
2-[cyanomethyl-[[3-fluoro-5-(4-hydroxybut-1-ynyl)phenyl]methyl]amino]acetonitrile
CID 79709777
3-[3-fluoro-5-[[furan-3-ylmethyl(methyl)amino]methyl]phenyl]prop-2-yn-1-ol
CID 79709774
4-[3-fluoro-5-(phenylmethoxymethyl)phenyl]but-3-yn-1-ol
CID 79699501
4-[3-[[methyl(propyl)amino]methyl]phenyl]but-3-yn-1-ol
CID 54969699
1-(3-bromophenyl)-N-methyl-N-(thiophen-2-ylmethyl)methanamine
CID 60646316

Frequently Asked Questions

What is the IUPAC name of 4-[3-fluoro-5-[[methyl(thiophen-2-ylmethyl)amino]methyl]phenyl]but-3-yn-1-ol?
The IUPAC name of 4-[3-fluoro-5-[[methyl(thiophen-2-ylmethyl)amino]methyl]phenyl]but-3-yn-1-ol (CID 79698643) is 4-[3-fluoro-5-[[methyl(thiophen-2-ylmethyl)amino]methyl]phenyl]but-3-yn-1-ol.
What is the SMILES notation for 4-[3-fluoro-5-[[methyl(thiophen-2-ylmethyl)amino]methyl]phenyl]but-3-yn-1-ol?
The canonical SMILES for 4-[3-fluoro-5-[[methyl(thiophen-2-ylmethyl)amino]methyl]phenyl]but-3-yn-1-ol is CN(Cc1cc(F)cc(C#CCCO)c1)Cc1cccs1.
What is the InChIKey of 4-[3-fluoro-5-[[methyl(thiophen-2-ylmethyl)amino]methyl]phenyl]but-3-yn-1-ol?
The InChIKey is LDORTKHXKIEDIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FNOS/c1-19(13-17-6-4-8-21-17)12-15-9-14(5-2-3-7-20)10-16(18)11-15/h4,6,8-11,20H,3,7,12-13H2,1H3.
What are the key properties of 4-[3-fluoro-5-[[methyl(thiophen-2-ylmethyl)amino]methyl]phenyl]but-3-yn-1-ol?
4-[3-fluoro-5-[[methyl(thiophen-2-ylmethyl)amino]methyl]phenyl]but-3-yn-1-ol has a molecular weight of 303.40 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-fluoro-5-[[methyl(thiophen-2-ylmethyl)amino]methyl]phenyl]but-3-yn-1-ol is sourced from PubChem (CID 79698643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).