5-fluoro-2-(2-methylsulfinylpropylamino)benzonitrile

C11H13FN2OS — CID 115764275

IUPAC5-fluoro-2-(2-methylsulfinylpropylamino)benzonitrile
SMILESCC(CNc1ccc(F)cc1C#N)S(C)=O
InChIInChI=1S/C11H13FN2OS/c1-8(16(2)15)7-14-11-4-3-10(12)5-9(11)6-13/h3-5,8,14H,7H2,1-2H3
InChIKeyCDFROEAFDJOCIT-UHFFFAOYSA-N
MW240.30 g/mol
LogP1.88
Rot. Bonds4

About 5-fluoro-2-(2-methylsulfinylpropylamino)benzonitrile

5-fluoro-2-(2-methylsulfinylpropylamino)benzonitrile (PubChem CID 115764275) has the molecular formula C11H13FN2OS and a molecular weight of 240.30 g/mol. Its IUPAC name is 5-fluoro-2-(2-methylsulfinylpropylamino)benzonitrile.

Molecular Properties

Compound Name5-fluoro-2-(2-methylsulfinylpropylamino)benzonitrile
PubChem CID115764275
Molecular FormulaC11H13FN2OS
Molecular Weight240.30 g/mol
Exact Mass240.07
IUPAC Name5-fluoro-2-(2-methylsulfinylpropylamino)benzonitrile
SMILESCC(CNc1ccc(F)cc1C#N)S(C)=O
InChIInChI=1S/C11H13FN2OS/c1-8(16(2)15)7-14-11-4-3-10(12)5-9(11)6-13/h3-5,8,14H,7H2,1-2H3
InChIKeyCDFROEAFDJOCIT-UHFFFAOYSA-N
XLogP1.88
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-fluoro-2-(2-methylsulfinylethylamino)benzonitrile
CID 115657623
5-fluoro-2-(2-methylpentylamino)benzonitrile
CID 82014031
2-[(3-ethyl-2-hydroxypentyl)amino]-5-fluorobenzonitrile
CID 113243820
5-fluoro-2-(4-hydroxypentylamino)benzonitrile
CID 107269158
2-[[(2S)-2-cyclopropyl-2-(dimethylamino)ethyl]amino]-5-fluorobenzonitrile
CID 97120520
2-[2-[butan-2-yl(methyl)amino]ethylamino]-5-fluorobenzonitrile
CID 114132699
N-(2-cyano-4-fluorophenyl)-2-methylpropane-1-sulfonamide
CID 82015245
N-[2-(2-cyano-4-fluoroanilino)ethyl]methanesulfonamide
CID 63674799
5-fluoro-2-[4-[methyl(propan-2-yl)amino]butylamino]benzonitrile
CID 63673791
1-(2-cyano-4-fluorophenyl)-3-(3-methylbutan-2-yl)urea
CID 78839868
5-(2-methylsulfinylpropylamino)pyridine-2-carbonitrile
CID 115764283
5-fluoro-2-(3-methoxypropylamino)benzonitrile
CID 63674796

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-(2-methylsulfinylpropylamino)benzonitrile?
The IUPAC name of 5-fluoro-2-(2-methylsulfinylpropylamino)benzonitrile (CID 115764275) is 5-fluoro-2-(2-methylsulfinylpropylamino)benzonitrile.
What is the SMILES notation for 5-fluoro-2-(2-methylsulfinylpropylamino)benzonitrile?
The canonical SMILES for 5-fluoro-2-(2-methylsulfinylpropylamino)benzonitrile is CC(CNc1ccc(F)cc1C#N)S(C)=O.
What is the InChIKey of 5-fluoro-2-(2-methylsulfinylpropylamino)benzonitrile?
The InChIKey is CDFROEAFDJOCIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN2OS/c1-8(16(2)15)7-14-11-4-3-10(12)5-9(11)6-13/h3-5,8,14H,7H2,1-2H3.
What are the key properties of 5-fluoro-2-(2-methylsulfinylpropylamino)benzonitrile?
5-fluoro-2-(2-methylsulfinylpropylamino)benzonitrile has a molecular weight of 240.30 g/mol, XLogP of 1.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-(2-methylsulfinylpropylamino)benzonitrile is sourced from PubChem (CID 115764275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).