3-fluoro-4-[[(1-methylsulfanylcyclopropyl)methylamino]methyl]benzonitrile

C13H15FN2S — CID 107267339

IUPAC3-fluoro-4-[[(1-methylsulfanylcyclopropyl)methylamino]methyl]benzonitrile
SMILESCSC1(CNCc2ccc(C#N)cc2F)CC1
InChIInChI=1S/C13H15FN2S/c1-17-13(4-5-13)9-16-8-11-3-2-10(7-15)6-12(11)14/h2-3,6,16H,4-5,8-9H2,1H3
InChIKeyLWHBDSJSRLUSEM-UHFFFAOYSA-N
MW250.34 g/mol
LogP2.68
Rot. Bonds5

About 3-fluoro-4-[[(1-methylsulfanylcyclopropyl)methylamino]methyl]benzonitrile

3-fluoro-4-[[(1-methylsulfanylcyclopropyl)methylamino]methyl]benzonitrile (PubChem CID 107267339) has the molecular formula C13H15FN2S and a molecular weight of 250.34 g/mol. Its IUPAC name is 3-fluoro-4-[[(1-methylsulfanylcyclopropyl)methylamino]methyl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[[(1-methylsulfanylcyclopropyl)methylamino]methyl]benzonitrile
PubChem CID107267339
Molecular FormulaC13H15FN2S
Molecular Weight250.34 g/mol
Exact Mass250.09
IUPAC Name3-fluoro-4-[[(1-methylsulfanylcyclopropyl)methylamino]methyl]benzonitrile
SMILESCSC1(CNCc2ccc(C#N)cc2F)CC1
InChIInChI=1S/C13H15FN2S/c1-17-13(4-5-13)9-16-8-11-3-2-10(7-15)6-12(11)14/h2-3,6,16H,4-5,8-9H2,1H3
InChIKeyLWHBDSJSRLUSEM-UHFFFAOYSA-N
XLogP2.68
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3,5-difluoro-4-[[(1-methylsulfanylcyclopropyl)methylamino]methyl]benzonitrile
CID 107267597
3-fluoro-4-[[(1-propylcyclopropyl)methylamino]methyl]benzonitrile
CID 103823599
4-[(2-aminoethylamino)methyl]-3-fluorobenzonitrile
CID 62140338
3-fluoro-4-[[(2-methyl-3-methylsulfanylpropyl)amino]methyl]benzonitrile
CID 63964066
4-[(2,2-dimethylpropylamino)methyl]-3-fluorobenzonitrile
CID 61167615
1-[4-fluoro-2-(trifluoromethyl)phenyl]-N-[(1-methylsulfanylcyclopropyl)methyl]methanamine
CID 107267548
3-fluoro-4-[[2-(trifluoromethylsulfanyl)ethylamino]methyl]benzonitrile
CID 113278166
1-(3-fluoro-4-methylphenyl)-N-[(1-methylsulfanylcyclopropyl)methyl]methanamine
CID 107267370
2-[(4-cyano-2-fluorophenyl)methylamino]acetamide
CID 28586696
3-fluoro-4-[[[2-(methoxymethyl)phenyl]methylamino]methyl]benzonitrile
CID 60924442
3-fluoro-4-[[(4-hydroxycyclohexyl)methylamino]methyl]benzonitrile
CID 106133058
3-fluoro-4-[[(4-methoxyphenyl)methylamino]methyl]benzonitrile
CID 28575352

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[[(1-methylsulfanylcyclopropyl)methylamino]methyl]benzonitrile?
The IUPAC name of 3-fluoro-4-[[(1-methylsulfanylcyclopropyl)methylamino]methyl]benzonitrile (CID 107267339) is 3-fluoro-4-[[(1-methylsulfanylcyclopropyl)methylamino]methyl]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[[(1-methylsulfanylcyclopropyl)methylamino]methyl]benzonitrile?
The canonical SMILES for 3-fluoro-4-[[(1-methylsulfanylcyclopropyl)methylamino]methyl]benzonitrile is CSC1(CNCc2ccc(C#N)cc2F)CC1.
What is the InChIKey of 3-fluoro-4-[[(1-methylsulfanylcyclopropyl)methylamino]methyl]benzonitrile?
The InChIKey is LWHBDSJSRLUSEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2S/c1-17-13(4-5-13)9-16-8-11-3-2-10(7-15)6-12(11)14/h2-3,6,16H,4-5,8-9H2,1H3.
What are the key properties of 3-fluoro-4-[[(1-methylsulfanylcyclopropyl)methylamino]methyl]benzonitrile?
3-fluoro-4-[[(1-methylsulfanylcyclopropyl)methylamino]methyl]benzonitrile has a molecular weight of 250.34 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[[(1-methylsulfanylcyclopropyl)methylamino]methyl]benzonitrile is sourced from PubChem (CID 107267339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).