4-[3-[(dimethylamino)methyl]-5-fluorophenyl]but-3-yn-1-ol

C13H16FNO — CID 79710151

IUPAC4-[3-[(dimethylamino)methyl]-5-fluorophenyl]but-3-yn-1-ol
SMILESCN(C)Cc1cc(F)cc(C#CCCO)c1
InChIInChI=1S/C13H16FNO/c1-15(2)10-12-7-11(5-3-4-6-16)8-13(14)9-12/h7-9,16H,4,6,10H2,1-2H3
InChIKeyYOTKIMAYSMMHAO-UHFFFAOYSA-N
MW221.27 g/mol
LogP1.62
Rot. Bonds3

About 4-[3-[(dimethylamino)methyl]-5-fluorophenyl]but-3-yn-1-ol

4-[3-[(dimethylamino)methyl]-5-fluorophenyl]but-3-yn-1-ol (PubChem CID 79710151) has the molecular formula C13H16FNO and a molecular weight of 221.27 g/mol. Its IUPAC name is 4-[3-[(dimethylamino)methyl]-5-fluorophenyl]but-3-yn-1-ol.

Molecular Properties

Compound Name4-[3-[(dimethylamino)methyl]-5-fluorophenyl]but-3-yn-1-ol
PubChem CID79710151
Molecular FormulaC13H16FNO
Molecular Weight221.27 g/mol
Exact Mass221.12
IUPAC Name4-[3-[(dimethylamino)methyl]-5-fluorophenyl]but-3-yn-1-ol
SMILESCN(C)Cc1cc(F)cc(C#CCCO)c1
InChIInChI=1S/C13H16FNO/c1-15(2)10-12-7-11(5-3-4-6-16)8-13(14)9-12/h7-9,16H,4,6,10H2,1-2H3
InChIKeyYOTKIMAYSMMHAO-UHFFFAOYSA-N
XLogP1.62
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.27
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[3-fluoro-5-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]but-3-yn-1-ol
CID 79703818
4-[3-[[3-(dimethylamino)propyl-methylamino]methyl]-5-fluorophenyl]but-3-yn-1-ol
CID 79699195
4-[3-fluoro-5-[[2-hydroxypropyl(methyl)amino]methyl]phenyl]but-3-yn-1-ol
CID 79710682
3-[[3-fluoro-5-(4-hydroxybut-1-ynyl)phenyl]methyl-methylamino]-2-methylpropanenitrile
CID 79710530
2-[cyanomethyl-[[3-fluoro-5-(4-hydroxybut-1-ynyl)phenyl]methyl]amino]acetonitrile
CID 79709777
4-[3-fluoro-5-[[methyl(thiophen-2-ylmethyl)amino]methyl]phenyl]but-3-yn-1-ol
CID 79698643
4-[3-[[cyclopropyl(2-methoxyethyl)amino]methyl]-5-fluorophenyl]but-3-yn-1-ol
CID 79698130
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-(butan-2-yloxymethyl)-5-fluorophenyl]but-3-yn-1-ol
CID 79710714
4-[3-fluoro-5-(3-methoxypropoxymethyl)phenyl]but-3-yn-1-ol
CID 79710939
3-[[3-fluoro-5-(4-hydroxybut-1-ynyl)phenyl]methylsulfanyl]-2-methylpropan-1-ol
CID 79709928

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(dimethylamino)methyl]-5-fluorophenyl]but-3-yn-1-ol?
The IUPAC name of 4-[3-[(dimethylamino)methyl]-5-fluorophenyl]but-3-yn-1-ol (CID 79710151) is 4-[3-[(dimethylamino)methyl]-5-fluorophenyl]but-3-yn-1-ol.
What is the SMILES notation for 4-[3-[(dimethylamino)methyl]-5-fluorophenyl]but-3-yn-1-ol?
The canonical SMILES for 4-[3-[(dimethylamino)methyl]-5-fluorophenyl]but-3-yn-1-ol is CN(C)Cc1cc(F)cc(C#CCCO)c1.
What is the InChIKey of 4-[3-[(dimethylamino)methyl]-5-fluorophenyl]but-3-yn-1-ol?
The InChIKey is YOTKIMAYSMMHAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO/c1-15(2)10-12-7-11(5-3-4-6-16)8-13(14)9-12/h7-9,16H,4,6,10H2,1-2H3.
What are the key properties of 4-[3-[(dimethylamino)methyl]-5-fluorophenyl]but-3-yn-1-ol?
4-[3-[(dimethylamino)methyl]-5-fluorophenyl]but-3-yn-1-ol has a molecular weight of 221.27 g/mol, XLogP of 1.62, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(dimethylamino)methyl]-5-fluorophenyl]but-3-yn-1-ol is sourced from PubChem (CID 79710151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).