4-fluoro-2-[[1-methoxypropan-2-yl(methyl)amino]methyl]benzonitrile

C13H17FN2O — CID 103760660

IUPAC4-fluoro-2-[[1-methoxypropan-2-yl(methyl)amino]methyl]benzonitrile
SMILESCOCC(C)N(C)Cc1cc(F)ccc1C#N
InChIInChI=1S/C13H17FN2O/c1-10(9-17-3)16(2)8-12-6-13(14)5-4-11(12)7-15/h4-6,10H,8-9H2,1-3H3
InChIKeyDTEXHSDSWIGFQA-UHFFFAOYSA-N
MW236.29 g/mol
LogP2.16
Rot. Bonds5

About 4-fluoro-2-[[1-methoxypropan-2-yl(methyl)amino]methyl]benzonitrile

4-fluoro-2-[[1-methoxypropan-2-yl(methyl)amino]methyl]benzonitrile (PubChem CID 103760660) has the molecular formula C13H17FN2O and a molecular weight of 236.29 g/mol. Its IUPAC name is 4-fluoro-2-[[1-methoxypropan-2-yl(methyl)amino]methyl]benzonitrile.

Molecular Properties

Compound Name4-fluoro-2-[[1-methoxypropan-2-yl(methyl)amino]methyl]benzonitrile
PubChem CID103760660
Molecular FormulaC13H17FN2O
Molecular Weight236.29 g/mol
Exact Mass236.13
IUPAC Name4-fluoro-2-[[1-methoxypropan-2-yl(methyl)amino]methyl]benzonitrile
SMILESCOCC(C)N(C)Cc1cc(F)ccc1C#N
InChIInChI=1S/C13H17FN2O/c1-10(9-17-3)16(2)8-12-6-13(14)5-4-11(12)7-15/h4-6,10H,8-9H2,1-3H3
InChIKeyDTEXHSDSWIGFQA-UHFFFAOYSA-N
XLogP2.16
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.29
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[2-(aminomethyl)-5-fluorophenyl]methyl]-1-methoxy-N-methylpropan-2-amine
CID 64769908
2-[[butan-2-yl(2-methoxyethyl)amino]methyl]-4-fluorobenzonitrile
CID 103760655
2-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]-4-fluorobenzonitrile
CID 103760632
2-[(dimethylamino)methyl]-4-fluorobenzonitrile
CID 59429384
2-[[1-cyclopropylethyl(methyl)amino]methyl]-4-fluorobenzonitrile
CID 103760699
4-fluoro-2-[[methyl(2-methylbutyl)amino]methyl]benzonitrile
CID 103760781
2-[[cyanomethyl(ethyl)amino]methyl]-4-fluorobenzonitrile
CID 103760707
3-[(2,5-difluorophenyl)methyl-methylamino]butanenitrile
CID 55218439
2-fluoro-4-[1-methoxypropan-2-yl(methyl)amino]benzonitrile
CID 115367259
2-(bromomethyl)-4-fluorobenzonitrile;ethane
CID 144867775
4-fluoro-2-(propan-2-yloxymethyl)benzonitrile
CID 107903297
2,3-difluoro-4-[1-methoxypropan-2-yl(methyl)amino]benzonitrile
CID 107933486

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[[1-methoxypropan-2-yl(methyl)amino]methyl]benzonitrile?
The IUPAC name of 4-fluoro-2-[[1-methoxypropan-2-yl(methyl)amino]methyl]benzonitrile (CID 103760660) is 4-fluoro-2-[[1-methoxypropan-2-yl(methyl)amino]methyl]benzonitrile.
What is the SMILES notation for 4-fluoro-2-[[1-methoxypropan-2-yl(methyl)amino]methyl]benzonitrile?
The canonical SMILES for 4-fluoro-2-[[1-methoxypropan-2-yl(methyl)amino]methyl]benzonitrile is COCC(C)N(C)Cc1cc(F)ccc1C#N.
What is the InChIKey of 4-fluoro-2-[[1-methoxypropan-2-yl(methyl)amino]methyl]benzonitrile?
The InChIKey is DTEXHSDSWIGFQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O/c1-10(9-17-3)16(2)8-12-6-13(14)5-4-11(12)7-15/h4-6,10H,8-9H2,1-3H3.
What are the key properties of 4-fluoro-2-[[1-methoxypropan-2-yl(methyl)amino]methyl]benzonitrile?
4-fluoro-2-[[1-methoxypropan-2-yl(methyl)amino]methyl]benzonitrile has a molecular weight of 236.29 g/mol, XLogP of 2.16, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[[1-methoxypropan-2-yl(methyl)amino]methyl]benzonitrile is sourced from PubChem (CID 103760660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).