2-[cyanomethyl-[[3-fluoro-5-(4-hydroxybut-1-ynyl)phenyl]methyl]amino]acetonitrile

C15H14FN3O — CID 79709777

IUPAC2-[cyanomethyl-[[3-fluoro-5-(4-hydroxybut-1-ynyl)phenyl]methyl]amino]acetonitrile
SMILESN#CCN(CC#N)Cc1cc(F)cc(C#CCCO)c1
InChIInChI=1S/C15H14FN3O/c16-15-10-13(3-1-2-8-20)9-14(11-15)12-19(6-4-17)7-5-18/h9-11,20H,2,6-8,12H2
InChIKeySBHAZDYTWUACKK-UHFFFAOYSA-N
MW271.30 g/mol
LogP1.41
Rot. Bonds5

About 2-[cyanomethyl-[[3-fluoro-5-(4-hydroxybut-1-ynyl)phenyl]methyl]amino]acetonitrile

2-[cyanomethyl-[[3-fluoro-5-(4-hydroxybut-1-ynyl)phenyl]methyl]amino]acetonitrile (PubChem CID 79709777) has the molecular formula C15H14FN3O and a molecular weight of 271.30 g/mol. Its IUPAC name is 2-[cyanomethyl-[[3-fluoro-5-(4-hydroxybut-1-ynyl)phenyl]methyl]amino]acetonitrile.

Molecular Properties

Compound Name2-[cyanomethyl-[[3-fluoro-5-(4-hydroxybut-1-ynyl)phenyl]methyl]amino]acetonitrile
PubChem CID79709777
Molecular FormulaC15H14FN3O
Molecular Weight271.30 g/mol
Exact Mass271.11
IUPAC Name2-[cyanomethyl-[[3-fluoro-5-(4-hydroxybut-1-ynyl)phenyl]methyl]amino]acetonitrile
SMILESN#CCN(CC#N)Cc1cc(F)cc(C#CCCO)c1
InChIInChI=1S/C15H14FN3O/c16-15-10-13(3-1-2-8-20)9-14(11-15)12-19(6-4-17)7-5-18/h9-11,20H,2,6-8,12H2
InChIKeySBHAZDYTWUACKK-UHFFFAOYSA-N
XLogP1.41
TPSA71.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.30
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[3-[(dimethylamino)methyl]-5-fluorophenyl]but-3-yn-1-ol
CID 79710151
4-[3-fluoro-5-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]but-3-yn-1-ol
CID 79703818
3-[[3-fluoro-5-(4-hydroxybut-1-ynyl)phenyl]methyl-methylamino]-2-methylpropanenitrile
CID 79710530
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-[[2-hydroxyethyl(propyl)amino]methyl]phenyl]prop-2-yn-1-ol
CID 79709931
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
4-[3-fluoro-5-(phenylmethoxymethyl)phenyl]but-3-yn-1-ol
CID 79699501
4-[3-fluoro-5-[(4-fluorophenyl)sulfanylmethyl]phenyl]but-3-yn-1-ol
CID 79700020
2-[[3-(3-aminoprop-1-ynyl)-5-fluorophenyl]methyl-(2,2,2-trifluoroethyl)amino]ethanol
CID 107484873
3-[[3-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methyl-methylamino]butanenitrile
CID 79710922

Frequently Asked Questions

What is the IUPAC name of 2-[cyanomethyl-[[3-fluoro-5-(4-hydroxybut-1-ynyl)phenyl]methyl]amino]acetonitrile?
The IUPAC name of 2-[cyanomethyl-[[3-fluoro-5-(4-hydroxybut-1-ynyl)phenyl]methyl]amino]acetonitrile (CID 79709777) is 2-[cyanomethyl-[[3-fluoro-5-(4-hydroxybut-1-ynyl)phenyl]methyl]amino]acetonitrile.
What is the SMILES notation for 2-[cyanomethyl-[[3-fluoro-5-(4-hydroxybut-1-ynyl)phenyl]methyl]amino]acetonitrile?
The canonical SMILES for 2-[cyanomethyl-[[3-fluoro-5-(4-hydroxybut-1-ynyl)phenyl]methyl]amino]acetonitrile is N#CCN(CC#N)Cc1cc(F)cc(C#CCCO)c1.
What is the InChIKey of 2-[cyanomethyl-[[3-fluoro-5-(4-hydroxybut-1-ynyl)phenyl]methyl]amino]acetonitrile?
The InChIKey is SBHAZDYTWUACKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14FN3O/c16-15-10-13(3-1-2-8-20)9-14(11-15)12-19(6-4-17)7-5-18/h9-11,20H,2,6-8,12H2.
What are the key properties of 2-[cyanomethyl-[[3-fluoro-5-(4-hydroxybut-1-ynyl)phenyl]methyl]amino]acetonitrile?
2-[cyanomethyl-[[3-fluoro-5-(4-hydroxybut-1-ynyl)phenyl]methyl]amino]acetonitrile has a molecular weight of 271.30 g/mol, XLogP of 1.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyanomethyl-[[3-fluoro-5-(4-hydroxybut-1-ynyl)phenyl]methyl]amino]acetonitrile is sourced from PubChem (CID 79709777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).