2,3-difluoro-4-(1-methylsulfinylpropan-2-ylamino)benzonitrile

C11H12F2N2OS — CID 114017763

IUPAC2,3-difluoro-4-(1-methylsulfinylpropan-2-ylamino)benzonitrile
SMILESCC(CS(C)=O)Nc1ccc(C#N)c(F)c1F
InChIInChI=1S/C11H12F2N2OS/c1-7(6-17(2)16)15-9-4-3-8(5-14)10(12)11(9)13/h3-4,7,15H,6H2,1-2H3
InChIKeyFEIMBDXXKVDIDQ-UHFFFAOYSA-N
MW258.29 g/mol
LogP2.02
Rot. Bonds4

About 2,3-difluoro-4-(1-methylsulfinylpropan-2-ylamino)benzonitrile

2,3-difluoro-4-(1-methylsulfinylpropan-2-ylamino)benzonitrile (PubChem CID 114017763) has the molecular formula C11H12F2N2OS and a molecular weight of 258.29 g/mol. Its IUPAC name is 2,3-difluoro-4-(1-methylsulfinylpropan-2-ylamino)benzonitrile.

Molecular Properties

Compound Name2,3-difluoro-4-(1-methylsulfinylpropan-2-ylamino)benzonitrile
PubChem CID114017763
Molecular FormulaC11H12F2N2OS
Molecular Weight258.29 g/mol
Exact Mass258.06
IUPAC Name2,3-difluoro-4-(1-methylsulfinylpropan-2-ylamino)benzonitrile
SMILESCC(CS(C)=O)Nc1ccc(C#N)c(F)c1F
InChIInChI=1S/C11H12F2N2OS/c1-7(6-17(2)16)15-9-4-3-8(5-14)10(12)11(9)13/h3-4,7,15H,6H2,1-2H3
InChIKeyFEIMBDXXKVDIDQ-UHFFFAOYSA-N
XLogP2.02
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.29
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,3-difluoro-4-(1-methylsulfonylpropan-2-ylamino)benzonitrile
CID 107933888
3-(4-cyano-2,3-difluoroanilino)butanamide
CID 107934186
4-(3-ethylpentan-2-ylamino)-2,3-difluorobenzonitrile
CID 107933841
2,3-difluoro-4-(1-pyrazol-1-ylpropan-2-ylamino)benzonitrile
CID 107933491
3-[[(2S)-1-[(S)-methylsulfinyl]propan-2-yl]amino]-4-(trifluoromethyl)benzonitrile
CID 99626307
2,3-difluoro-4-[(2-methyl-1-thiophen-2-ylpropyl)amino]benzonitrile
CID 107933549
4-(2-ethoxypropylamino)-2,3-difluorobenzonitrile
CID 107934163
2,3-difluoro-4-[(1-oxo-1-piperidin-1-ylpropan-2-yl)amino]benzonitrile
CID 107934118
2,3-difluoro-4-(prop-2-ynylamino)benzonitrile
CID 107933287
2-bromo-3-fluoro-4-(hexan-2-ylamino)benzonitrile
CID 107533575
N-butan-2-yl-3-(4-cyano-2,3-difluoroanilino)propanamide
CID 107933660
2,3-difluoro-4-(4-propan-2-ylanilino)benzonitrile
CID 107933203

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-4-(1-methylsulfinylpropan-2-ylamino)benzonitrile?
The IUPAC name of 2,3-difluoro-4-(1-methylsulfinylpropan-2-ylamino)benzonitrile (CID 114017763) is 2,3-difluoro-4-(1-methylsulfinylpropan-2-ylamino)benzonitrile.
What is the SMILES notation for 2,3-difluoro-4-(1-methylsulfinylpropan-2-ylamino)benzonitrile?
The canonical SMILES for 2,3-difluoro-4-(1-methylsulfinylpropan-2-ylamino)benzonitrile is CC(CS(C)=O)Nc1ccc(C#N)c(F)c1F.
What is the InChIKey of 2,3-difluoro-4-(1-methylsulfinylpropan-2-ylamino)benzonitrile?
The InChIKey is FEIMBDXXKVDIDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2N2OS/c1-7(6-17(2)16)15-9-4-3-8(5-14)10(12)11(9)13/h3-4,7,15H,6H2,1-2H3.
What are the key properties of 2,3-difluoro-4-(1-methylsulfinylpropan-2-ylamino)benzonitrile?
2,3-difluoro-4-(1-methylsulfinylpropan-2-ylamino)benzonitrile has a molecular weight of 258.29 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-4-(1-methylsulfinylpropan-2-ylamino)benzonitrile is sourced from PubChem (CID 114017763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).