2-[(dimethylamino)methyl]-4-fluorobenzonitrile

C10H11FN2 — CID 59429384

IUPAC2-[(dimethylamino)methyl]-4-fluorobenzonitrile
SMILESCN(C)Cc1cc(F)ccc1C#N
InChIInChI=1S/C10H11FN2/c1-13(2)7-9-5-10(11)4-3-8(9)6-12/h3-5H,7H2,1-2H3
InChIKeyJOEDCSDZJOVFAB-UHFFFAOYSA-N
MW178.21 g/mol
LogP1.76
Rot. Bonds2

About 2-[(dimethylamino)methyl]-4-fluorobenzonitrile

2-[(dimethylamino)methyl]-4-fluorobenzonitrile (PubChem CID 59429384) has the molecular formula C10H11FN2 and a molecular weight of 178.21 g/mol. Its IUPAC name is 2-[(dimethylamino)methyl]-4-fluorobenzonitrile.

Molecular Properties

Compound Name2-[(dimethylamino)methyl]-4-fluorobenzonitrile
PubChem CID59429384
Molecular FormulaC10H11FN2
Molecular Weight178.21 g/mol
Exact Mass178.09
IUPAC Name2-[(dimethylamino)methyl]-4-fluorobenzonitrile
SMILESCN(C)Cc1cc(F)ccc1C#N
InChIInChI=1S/C10H11FN2/c1-13(2)7-9-5-10(11)4-3-8(9)6-12/h3-5H,7H2,1-2H3
InChIKeyJOEDCSDZJOVFAB-UHFFFAOYSA-N
XLogP1.76
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.21
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[[cyclohexyl(methyl)amino]methyl]-4-fluorobenzonitrile
CID 103760538
2-(bromomethyl)-4-fluorobenzonitrile;ethane
CID 144867775
2-[[1-cyclopropylethyl(methyl)amino]methyl]-4-fluorobenzonitrile
CID 103760699
2-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]-4-fluorobenzonitrile
CID 103760632
2-[[cyanomethyl(ethyl)amino]methyl]-4-fluorobenzonitrile
CID 103760707
4-fluoro-2-[[methyl(2-methylbutyl)amino]methyl]benzonitrile
CID 103760781
4-fluoro-2-[[1-methoxypropan-2-yl(methyl)amino]methyl]benzonitrile
CID 103760660
2-[(dimethylamino)methyl]-4-fluoroaniline
CID 43443724
4-fluoro-2-[[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]methyl]benzonitrile
CID 104982822
4-fluoro-2-[[methyl-(1-methylpiperidin-3-yl)amino]methyl]benzonitrile
CID 107902822
2-[(2-cyano-5-fluorophenyl)methyl-propylamino]-N,N-dimethylacetamide
CID 103760678
2-[[benzyl(ethyl)amino]methyl]-4-fluorobenzonitrile
CID 103760548

Frequently Asked Questions

What is the IUPAC name of 2-[(dimethylamino)methyl]-4-fluorobenzonitrile?
The IUPAC name of 2-[(dimethylamino)methyl]-4-fluorobenzonitrile (CID 59429384) is 2-[(dimethylamino)methyl]-4-fluorobenzonitrile.
What is the SMILES notation for 2-[(dimethylamino)methyl]-4-fluorobenzonitrile?
The canonical SMILES for 2-[(dimethylamino)methyl]-4-fluorobenzonitrile is CN(C)Cc1cc(F)ccc1C#N.
What is the InChIKey of 2-[(dimethylamino)methyl]-4-fluorobenzonitrile?
The InChIKey is JOEDCSDZJOVFAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11FN2/c1-13(2)7-9-5-10(11)4-3-8(9)6-12/h3-5H,7H2,1-2H3.
What are the key properties of 2-[(dimethylamino)methyl]-4-fluorobenzonitrile?
2-[(dimethylamino)methyl]-4-fluorobenzonitrile has a molecular weight of 178.21 g/mol, XLogP of 1.76, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(dimethylamino)methyl]-4-fluorobenzonitrile is sourced from PubChem (CID 59429384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).