5-fluoro-2-[3-hydroxybutyl(methyl)amino]benzonitrile

C12H15FN2O — CID 115658291

IUPAC5-fluoro-2-[3-hydroxybutyl(methyl)amino]benzonitrile
SMILESCC(O)CCN(C)c1ccc(F)cc1C#N
InChIInChI=1S/C12H15FN2O/c1-9(16)5-6-15(2)12-4-3-11(13)7-10(12)8-14/h3-4,7,9,16H,5-6H2,1-2H3
InChIKeyPOJQIGHFUZBQML-UHFFFAOYSA-N
MW222.26 g/mol
LogP1.90
Rot. Bonds4

About 5-fluoro-2-[3-hydroxybutyl(methyl)amino]benzonitrile

5-fluoro-2-[3-hydroxybutyl(methyl)amino]benzonitrile (PubChem CID 115658291) has the molecular formula C12H15FN2O and a molecular weight of 222.26 g/mol. Its IUPAC name is 5-fluoro-2-[3-hydroxybutyl(methyl)amino]benzonitrile.

Molecular Properties

Compound Name5-fluoro-2-[3-hydroxybutyl(methyl)amino]benzonitrile
PubChem CID115658291
Molecular FormulaC12H15FN2O
Molecular Weight222.26 g/mol
Exact Mass222.12
IUPAC Name5-fluoro-2-[3-hydroxybutyl(methyl)amino]benzonitrile
SMILESCC(O)CCN(C)c1ccc(F)cc1C#N
InChIInChI=1S/C12H15FN2O/c1-9(16)5-6-15(2)12-4-3-11(13)7-10(12)8-14/h3-4,7,9,16H,5-6H2,1-2H3
InChIKeyPOJQIGHFUZBQML-UHFFFAOYSA-N
XLogP1.90
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.26
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-fluoro-2-[2-(2-fluorophenoxy)ethyl-methylamino]benzonitrile
CID 133294688
5-fluoro-2-[methyl-[2-(1,3-thiazol-2-yl)ethyl]amino]benzonitrile
CID 133413095
2-[(4-aminophenyl)methyl-methylamino]-5-fluorobenzonitrile
CID 63673135
5-fluoro-2-(4-hydroxypentylamino)benzonitrile
CID 107269158
2-[cyclopropyl(methyl)amino]-5-fluorobenzonitrile
CID 63668009
2-[2-cyano-4-fluoro-N-(2-methylpropyl)anilino]acetamide
CID 63669381
2-[methyl(3-methylbutyl)amino]-5-nitrobenzonitrile
CID 113224878
5-fluoro-2-[methyl-(2-oxo-2-piperazin-1-ylethyl)amino]benzonitrile
CID 63674652
2-[2-hydroxypropyl(methyl)amino]-5-(methylaminomethyl)benzonitrile
CID 114063783
2-(2-cyano-4-fluoro-N-methylanilino)butanoic acid
CID 63673420
5-fluoro-2-[methyl(oxan-4-ylmethyl)amino]benzonitrile
CID 63707524
2-[3-hydroxybutyl(methyl)amino]quinoline-3-carbonitrile
CID 115681062

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[3-hydroxybutyl(methyl)amino]benzonitrile?
The IUPAC name of 5-fluoro-2-[3-hydroxybutyl(methyl)amino]benzonitrile (CID 115658291) is 5-fluoro-2-[3-hydroxybutyl(methyl)amino]benzonitrile.
What is the SMILES notation for 5-fluoro-2-[3-hydroxybutyl(methyl)amino]benzonitrile?
The canonical SMILES for 5-fluoro-2-[3-hydroxybutyl(methyl)amino]benzonitrile is CC(O)CCN(C)c1ccc(F)cc1C#N.
What is the InChIKey of 5-fluoro-2-[3-hydroxybutyl(methyl)amino]benzonitrile?
The InChIKey is POJQIGHFUZBQML-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O/c1-9(16)5-6-15(2)12-4-3-11(13)7-10(12)8-14/h3-4,7,9,16H,5-6H2,1-2H3.
What are the key properties of 5-fluoro-2-[3-hydroxybutyl(methyl)amino]benzonitrile?
5-fluoro-2-[3-hydroxybutyl(methyl)amino]benzonitrile has a molecular weight of 222.26 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[3-hydroxybutyl(methyl)amino]benzonitrile is sourced from PubChem (CID 115658291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).