2-fluoro-3-[[(1-methylsulfanylcyclobutyl)methylamino]methyl]benzonitrile

C14H17FN2S — CID 114116356

IUPAC2-fluoro-3-[[(1-methylsulfanylcyclobutyl)methylamino]methyl]benzonitrile
SMILESCSC1(CNCc2cccc(C#N)c2F)CCC1
InChIInChI=1S/C14H17FN2S/c1-18-14(6-3-7-14)10-17-9-12-5-2-4-11(8-16)13(12)15/h2,4-5,17H,3,6-7,9-10H2,1H3
InChIKeyZZQAKEOTOHHVMP-UHFFFAOYSA-N
MW264.37 g/mol
LogP3.07
Rot. Bonds5

About 2-fluoro-3-[[(1-methylsulfanylcyclobutyl)methylamino]methyl]benzonitrile

2-fluoro-3-[[(1-methylsulfanylcyclobutyl)methylamino]methyl]benzonitrile (PubChem CID 114116356) has the molecular formula C14H17FN2S and a molecular weight of 264.37 g/mol. Its IUPAC name is 2-fluoro-3-[[(1-methylsulfanylcyclobutyl)methylamino]methyl]benzonitrile.

Molecular Properties

Compound Name2-fluoro-3-[[(1-methylsulfanylcyclobutyl)methylamino]methyl]benzonitrile
PubChem CID114116356
Molecular FormulaC14H17FN2S
Molecular Weight264.37 g/mol
Exact Mass264.11
IUPAC Name2-fluoro-3-[[(1-methylsulfanylcyclobutyl)methylamino]methyl]benzonitrile
SMILESCSC1(CNCc2cccc(C#N)c2F)CCC1
InChIInChI=1S/C14H17FN2S/c1-18-14(6-3-7-14)10-17-9-12-5-2-4-11(8-16)13(12)15/h2,4-5,17H,3,6-7,9-10H2,1H3
InChIKeyZZQAKEOTOHHVMP-UHFFFAOYSA-N
XLogP3.07
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.37
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-chloro-2-fluorophenyl)-N-[(1-methylsulfanylcyclopropyl)methyl]methanamine
CID 107267547
2-[[(1-methylsulfanylcyclobutyl)methylamino]methyl]phenol
CID 107267118
2-fluoro-3-[[(2-methylcyclopropyl)methylamino]methyl]benzonitrile
CID 107114810
3-fluoro-4-[[(1-methylsulfanylcyclopropyl)methylamino]methyl]benzonitrile
CID 107267339
1-N,1-N'-bis[(3-cyano-2-fluorophenyl)methyl]cyclobutane-1,1-dicarboxamide
CID 166220284
3-[(cyclopropylmethylamino)methyl]-2-fluorobenzonitrile
CID 107114329
2-fluoro-3-[[[1-(hydroxymethyl)cyclopentyl]amino]methyl]benzonitrile
CID 113350351
3-[(2-cyclopentylethylamino)methyl]-2-fluorobenzonitrile
CID 107114440
2-fluoro-3-[[(2-hydroxy-2-methyl-3-methylsulfanylpropyl)amino]methyl]benzonitrile
CID 106246974
2-fluoro-3-[[(2,2,3,3-tetramethylcyclopropyl)amino]methyl]benzonitrile
CID 107114671
3-[[(2,2-dimethylcyclopropyl)amino]methyl]-2-fluorobenzonitrile
CID 107114531
3-[(2-cyclopropylethylamino)methyl]-2-fluorobenzonitrile
CID 107114649

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-[[(1-methylsulfanylcyclobutyl)methylamino]methyl]benzonitrile?
The IUPAC name of 2-fluoro-3-[[(1-methylsulfanylcyclobutyl)methylamino]methyl]benzonitrile (CID 114116356) is 2-fluoro-3-[[(1-methylsulfanylcyclobutyl)methylamino]methyl]benzonitrile.
What is the SMILES notation for 2-fluoro-3-[[(1-methylsulfanylcyclobutyl)methylamino]methyl]benzonitrile?
The canonical SMILES for 2-fluoro-3-[[(1-methylsulfanylcyclobutyl)methylamino]methyl]benzonitrile is CSC1(CNCc2cccc(C#N)c2F)CCC1.
What is the InChIKey of 2-fluoro-3-[[(1-methylsulfanylcyclobutyl)methylamino]methyl]benzonitrile?
The InChIKey is ZZQAKEOTOHHVMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17FN2S/c1-18-14(6-3-7-14)10-17-9-12-5-2-4-11(8-16)13(12)15/h2,4-5,17H,3,6-7,9-10H2,1H3.
What are the key properties of 2-fluoro-3-[[(1-methylsulfanylcyclobutyl)methylamino]methyl]benzonitrile?
2-fluoro-3-[[(1-methylsulfanylcyclobutyl)methylamino]methyl]benzonitrile has a molecular weight of 264.37 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-[[(1-methylsulfanylcyclobutyl)methylamino]methyl]benzonitrile is sourced from PubChem (CID 114116356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).