3-fluoro-5-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]benzonitrile

C13H17FN2S — CID 112659601

IUPAC3-fluoro-5-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]benzonitrile
SMILESCSCC(C)N(C)Cc1cc(F)cc(C#N)c1
InChIInChI=1S/C13H17FN2S/c1-10(9-17-3)16(2)8-12-4-11(7-15)5-13(14)6-12/h4-6,10H,8-9H2,1-3H3
InChIKeyKALUCZOLEZSVOJ-UHFFFAOYSA-N
MW252.36 g/mol
LogP2.88
Rot. Bonds5

About 3-fluoro-5-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]benzonitrile

3-fluoro-5-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]benzonitrile (PubChem CID 112659601) has the molecular formula C13H17FN2S and a molecular weight of 252.36 g/mol. Its IUPAC name is 3-fluoro-5-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-5-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]benzonitrile
PubChem CID112659601
Molecular FormulaC13H17FN2S
Molecular Weight252.36 g/mol
Exact Mass252.11
IUPAC Name3-fluoro-5-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]benzonitrile
SMILESCSCC(C)N(C)Cc1cc(F)cc(C#N)c1
InChIInChI=1S/C13H17FN2S/c1-10(9-17-3)16(2)8-12-4-11(7-15)5-13(14)6-12/h4-6,10H,8-9H2,1-3H3
InChIKeyKALUCZOLEZSVOJ-UHFFFAOYSA-N
XLogP2.88
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-Fluoro-2-[[methyl(2-methylsulfanylethyl)amino]methyl]benzonitrile
CID 75383281
3-((Dimethylamino)methyl)-4-fluorobenzonitrile
CID 24697701
(+/-)-2-{3-[1-(2,4-Difluorophenyl)ethyl]-1,3-thiazolidin-2-ylidene}malononitrile
CID 139081378
3-[[(1,1-Dioxothiolan-3-yl)-propylamino]methyl]benzonitrile
CID 56810362
3-Fluoro-4-[[3-(4-methylphenyl)thiomorpholin-4-yl]methyl]benzonitrile
CID 60319087
2-Fluoro-5-[(3-methyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzonitrile
CID 84587269
3-[[Cyanomethyl(methyl)amino]methyl]-2-fluorobenzonitrile
CID 103886130
3-[[2,2-Difluoroethyl-(1,1-dioxothian-4-yl)amino]methyl]benzonitrile
CID 121562242
2-Fluoro-5-[[methyl(propan-2-yl)amino]methyl]benzonitrile
CID 103766617
(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-N-methyl-N-(1-methylsulfanylethyl)ethanamine
CID 142869597
3-(1-Tert-butylsulfinylpyrrolidin-2-yl)-5-fluorobenzonitrile
CID 144433104
3-(4,5-Diethylthiomorpholin-2-yl)-6-fluoro-2-methylbenzonitrile
CID 144537880

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]benzonitrile?
The IUPAC name of 3-fluoro-5-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]benzonitrile (CID 112659601) is 3-fluoro-5-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]benzonitrile.
What is the SMILES notation for 3-fluoro-5-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]benzonitrile?
The canonical SMILES for 3-fluoro-5-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]benzonitrile is CSCC(C)N(C)Cc1cc(F)cc(C#N)c1.
What is the InChIKey of 3-fluoro-5-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]benzonitrile?
The InChIKey is KALUCZOLEZSVOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2S/c1-10(9-17-3)16(2)8-12-4-11(7-15)5-13(14)6-12/h4-6,10H,8-9H2,1-3H3.
What are the key properties of 3-fluoro-5-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]benzonitrile?
3-fluoro-5-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]benzonitrile has a molecular weight of 252.36 g/mol, XLogP of 2.88, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]benzonitrile is sourced from PubChem (CID 112659601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).