2-fluoro-6-[(2-methyl-2-methylsulfonylpropyl)amino]benzonitrile

C12H15FN2O2S — CID 79563190

IUPAC2-fluoro-6-[(2-methyl-2-methylsulfonylpropyl)amino]benzonitrile
SMILESCC(C)(CNc1cccc(F)c1C#N)S(C)(=O)=O
InChIInChI=1S/C12H15FN2O2S/c1-12(2,18(3,16)17)8-15-11-6-4-5-10(13)9(11)7-14/h4-6,15H,8H2,1-3H3
InChIKeyJYQLKFQQCMRYRR-UHFFFAOYSA-N
MW270.33 g/mol
LogP1.93
Rot. Bonds4

About 2-fluoro-6-[(2-methyl-2-methylsulfonylpropyl)amino]benzonitrile

2-fluoro-6-[(2-methyl-2-methylsulfonylpropyl)amino]benzonitrile (PubChem CID 79563190) has the molecular formula C12H15FN2O2S and a molecular weight of 270.33 g/mol. Its IUPAC name is 2-fluoro-6-[(2-methyl-2-methylsulfonylpropyl)amino]benzonitrile.

Molecular Properties

Compound Name2-fluoro-6-[(2-methyl-2-methylsulfonylpropyl)amino]benzonitrile
PubChem CID79563190
Molecular FormulaC12H15FN2O2S
Molecular Weight270.33 g/mol
Exact Mass270.08
IUPAC Name2-fluoro-6-[(2-methyl-2-methylsulfonylpropyl)amino]benzonitrile
SMILESCC(C)(CNc1cccc(F)c1C#N)S(C)(=O)=O
InChIInChI=1S/C12H15FN2O2S/c1-12(2,18(3,16)17)8-15-11-6-4-5-10(13)9(11)7-14/h4-6,15H,8H2,1-3H3
InChIKeyJYQLKFQQCMRYRR-UHFFFAOYSA-N
XLogP1.93
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-fluoro-6-[(2-methyl-2-phenylpropyl)amino]benzonitrile
CID 32809400
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tert-butyl 2-(2-cyano-3-fluoroanilino)acetate
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2-fluoro-6-[[2-(4-methylpiperazin-1-yl)-2-oxoethyl]amino]benzonitrile
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2-fluoro-6-(2-methylsulfanylethylamino)benzonitrile
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2-(1-ethylsulfonylpropan-2-ylamino)-6-fluorobenzonitrile
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2-[[(Z)-3-chloro-2-methylprop-2-enyl]amino]-6-fluorobenzonitrile
CID 106437488
2-fluoro-6-[(2-fluorophenyl)methylamino]benzonitrile
CID 43399512
2-fluoro-6-[[4-(methylsulfonylmethyl)oxan-4-yl]methylamino]benzonitrile
CID 133405829
2-fluoro-6-(octylamino)benzonitrile
CID 43580179
2-fluoro-6-(2-hydroxybutylamino)benzonitrile
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2,6-dimethyl-4-[(2-methyl-2-methylsulfonylpropyl)amino]pyridine-3-carbonitrile
CID 81059921

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-[(2-methyl-2-methylsulfonylpropyl)amino]benzonitrile?
The IUPAC name of 2-fluoro-6-[(2-methyl-2-methylsulfonylpropyl)amino]benzonitrile (CID 79563190) is 2-fluoro-6-[(2-methyl-2-methylsulfonylpropyl)amino]benzonitrile.
What is the SMILES notation for 2-fluoro-6-[(2-methyl-2-methylsulfonylpropyl)amino]benzonitrile?
The canonical SMILES for 2-fluoro-6-[(2-methyl-2-methylsulfonylpropyl)amino]benzonitrile is CC(C)(CNc1cccc(F)c1C#N)S(C)(=O)=O.
What is the InChIKey of 2-fluoro-6-[(2-methyl-2-methylsulfonylpropyl)amino]benzonitrile?
The InChIKey is JYQLKFQQCMRYRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O2S/c1-12(2,18(3,16)17)8-15-11-6-4-5-10(13)9(11)7-14/h4-6,15H,8H2,1-3H3.
What are the key properties of 2-fluoro-6-[(2-methyl-2-methylsulfonylpropyl)amino]benzonitrile?
2-fluoro-6-[(2-methyl-2-methylsulfonylpropyl)amino]benzonitrile has a molecular weight of 270.33 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-[(2-methyl-2-methylsulfonylpropyl)amino]benzonitrile is sourced from PubChem (CID 79563190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).