4-fluoro-2-[[methyl(2-methylbutyl)amino]methyl]benzonitrile

C14H19FN2 — CID 103760781

IUPAC4-fluoro-2-[[methyl(2-methylbutyl)amino]methyl]benzonitrile
SMILESCCC(C)CN(C)Cc1cc(F)ccc1C#N
InChIInChI=1S/C14H19FN2/c1-4-11(2)9-17(3)10-13-7-14(15)6-5-12(13)8-16/h5-7,11H,4,9-10H2,1-3H3
InChIKeyLVETXSDMJLWDPF-UHFFFAOYSA-N
MW234.32 g/mol
LogP3.18
Rot. Bonds5

About 4-fluoro-2-[[methyl(2-methylbutyl)amino]methyl]benzonitrile

4-fluoro-2-[[methyl(2-methylbutyl)amino]methyl]benzonitrile (PubChem CID 103760781) has the molecular formula C14H19FN2 and a molecular weight of 234.32 g/mol. Its IUPAC name is 4-fluoro-2-[[methyl(2-methylbutyl)amino]methyl]benzonitrile.

Molecular Properties

Compound Name4-fluoro-2-[[methyl(2-methylbutyl)amino]methyl]benzonitrile
PubChem CID103760781
Molecular FormulaC14H19FN2
Molecular Weight234.32 g/mol
Exact Mass234.15
IUPAC Name4-fluoro-2-[[methyl(2-methylbutyl)amino]methyl]benzonitrile
SMILESCCC(C)CN(C)Cc1cc(F)ccc1C#N
InChIInChI=1S/C14H19FN2/c1-4-11(2)9-17(3)10-13-7-14(15)6-5-12(13)8-16/h5-7,11H,4,9-10H2,1-3H3
InChIKeyLVETXSDMJLWDPF-UHFFFAOYSA-N
XLogP3.18
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-methoxy-5-[[methyl(2-methylbutyl)amino]methyl]benzonitrile
CID 65344446
2-[(dimethylamino)methyl]-4-fluorobenzonitrile
CID 59429384
4-fluoro-2-[[1-methoxypropan-2-yl(methyl)amino]methyl]benzonitrile
CID 103760660
2-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]-4-fluorobenzonitrile
CID 103760632
3-[(2,5-difluorophenyl)methyl-methylamino]-2-methylpropanenitrile
CID 55148841
2-[[butan-2-yl(2-methoxyethyl)amino]methyl]-4-fluorobenzonitrile
CID 103760655
3-[(2-cyano-4-fluorophenyl)methyl-methylamino]-2-methylpropanoic acid
CID 55170970
2-(bromomethyl)-4-fluorobenzonitrile;ethane
CID 144867775
2-[[1-cyclopropylethyl(methyl)amino]methyl]-4-fluorobenzonitrile
CID 103760699
2-[(2-cyano-5-fluorophenyl)methyl-methylamino]-N-(2-methylpropyl)acetamide
CID 107902919
2-[[cyanomethyl(ethyl)amino]methyl]-4-fluorobenzonitrile
CID 103760707
4-fluoro-2-(propan-2-yloxymethyl)benzonitrile
CID 107903297

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[[methyl(2-methylbutyl)amino]methyl]benzonitrile?
The IUPAC name of 4-fluoro-2-[[methyl(2-methylbutyl)amino]methyl]benzonitrile (CID 103760781) is 4-fluoro-2-[[methyl(2-methylbutyl)amino]methyl]benzonitrile.
What is the SMILES notation for 4-fluoro-2-[[methyl(2-methylbutyl)amino]methyl]benzonitrile?
The canonical SMILES for 4-fluoro-2-[[methyl(2-methylbutyl)amino]methyl]benzonitrile is CCC(C)CN(C)Cc1cc(F)ccc1C#N.
What is the InChIKey of 4-fluoro-2-[[methyl(2-methylbutyl)amino]methyl]benzonitrile?
The InChIKey is LVETXSDMJLWDPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2/c1-4-11(2)9-17(3)10-13-7-14(15)6-5-12(13)8-16/h5-7,11H,4,9-10H2,1-3H3.
What are the key properties of 4-fluoro-2-[[methyl(2-methylbutyl)amino]methyl]benzonitrile?
4-fluoro-2-[[methyl(2-methylbutyl)amino]methyl]benzonitrile has a molecular weight of 234.32 g/mol, XLogP of 3.18, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[[methyl(2-methylbutyl)amino]methyl]benzonitrile is sourced from PubChem (CID 103760781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).