2-fluoro-6-[(1-methylsulfanylcyclopropyl)methylamino]benzonitrile

C12H13FN2S — CID 107269115

IUPAC2-fluoro-6-[(1-methylsulfanylcyclopropyl)methylamino]benzonitrile
SMILESCSC1(CNc2cccc(F)c2C#N)CC1
InChIInChI=1S/C12H13FN2S/c1-16-12(5-6-12)8-15-11-4-2-3-10(13)9(11)7-14/h2-4,15H,5-6,8H2,1H3
InChIKeyBICJVVAVOISQAA-UHFFFAOYSA-N
MW236.31 g/mol
LogP3.00
Rot. Bonds4

About 2-fluoro-6-[(1-methylsulfanylcyclopropyl)methylamino]benzonitrile

2-fluoro-6-[(1-methylsulfanylcyclopropyl)methylamino]benzonitrile (PubChem CID 107269115) has the molecular formula C12H13FN2S and a molecular weight of 236.31 g/mol. Its IUPAC name is 2-fluoro-6-[(1-methylsulfanylcyclopropyl)methylamino]benzonitrile.

Molecular Properties

Compound Name2-fluoro-6-[(1-methylsulfanylcyclopropyl)methylamino]benzonitrile
PubChem CID107269115
Molecular FormulaC12H13FN2S
Molecular Weight236.31 g/mol
Exact Mass236.08
IUPAC Name2-fluoro-6-[(1-methylsulfanylcyclopropyl)methylamino]benzonitrile
SMILESCSC1(CNc2cccc(F)c2C#N)CC1
InChIInChI=1S/C12H13FN2S/c1-16-12(5-6-12)8-15-11-4-2-3-10(13)9(11)7-14/h2-4,15H,5-6,8H2,1H3
InChIKeyBICJVVAVOISQAA-UHFFFAOYSA-N
XLogP3.00
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-cyano-3-fluoro-N-[(1-methylsulfanylcyclopropyl)methyl]benzenesulfonamide
CID 107271035
2-[[1-[(dimethylamino)methyl]cyclopentyl]methylamino]-6-fluorobenzonitrile
CID 133491706
2-fluoro-6-(2-methylsulfanylethylamino)benzonitrile
CID 78911018
2-fluoro-6-[(4-hydroxy-1,1-dioxothian-4-yl)methylamino]benzonitrile
CID 86769475
2-fluoro-6-[(1-hydroxy-3-methylcyclohexyl)methylamino]benzonitrile
CID 78916128
2-fluoro-6-[[4-(methylsulfonylmethyl)oxan-4-yl]methylamino]benzonitrile
CID 133405829
4-chloro-2-[(1-methylsulfanylcyclopropyl)methylamino]benzonitrile
CID 107268962
2-fluoro-6-[(2-fluorophenyl)methylamino]benzonitrile
CID 43399512
2-fluoro-6-(octylamino)benzonitrile
CID 43580179
2-fluoro-6-(2-hydroxybutylamino)benzonitrile
CID 60886657
2,6-dimethyl-4-[(1-methylsulfanylcyclopropyl)methylamino]pyridine-3-carbonitrile
CID 107268896
2-fluoro-6-[(2-methyl-2-phenylpropyl)amino]benzonitrile
CID 32809400

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-[(1-methylsulfanylcyclopropyl)methylamino]benzonitrile?
The IUPAC name of 2-fluoro-6-[(1-methylsulfanylcyclopropyl)methylamino]benzonitrile (CID 107269115) is 2-fluoro-6-[(1-methylsulfanylcyclopropyl)methylamino]benzonitrile.
What is the SMILES notation for 2-fluoro-6-[(1-methylsulfanylcyclopropyl)methylamino]benzonitrile?
The canonical SMILES for 2-fluoro-6-[(1-methylsulfanylcyclopropyl)methylamino]benzonitrile is CSC1(CNc2cccc(F)c2C#N)CC1.
What is the InChIKey of 2-fluoro-6-[(1-methylsulfanylcyclopropyl)methylamino]benzonitrile?
The InChIKey is BICJVVAVOISQAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FN2S/c1-16-12(5-6-12)8-15-11-4-2-3-10(13)9(11)7-14/h2-4,15H,5-6,8H2,1H3.
What are the key properties of 2-fluoro-6-[(1-methylsulfanylcyclopropyl)methylamino]benzonitrile?
2-fluoro-6-[(1-methylsulfanylcyclopropyl)methylamino]benzonitrile has a molecular weight of 236.31 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-[(1-methylsulfanylcyclopropyl)methylamino]benzonitrile is sourced from PubChem (CID 107269115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).