3-[[2-(difluoromethylsulfanyl)anilino]methyl]-2-fluorobenzonitrile

C15H11F3N2S — CID 107114345

IUPAC3-[[2-(difluoromethylsulfanyl)anilino]methyl]-2-fluorobenzonitrile
SMILESN#Cc1cccc(CNc2ccccc2SC(F)F)c1F
InChIInChI=1S/C15H11F3N2S/c16-14-10(8-19)4-3-5-11(14)9-20-12-6-1-2-7-13(12)21-15(17)18/h1-7,15,20H,9H2
InChIKeyCPHQPERFBZZPAZ-UHFFFAOYSA-N
MW308.33 g/mol
LogP4.62
Rot. Bonds5

About 3-[[2-(difluoromethylsulfanyl)anilino]methyl]-2-fluorobenzonitrile

3-[[2-(difluoromethylsulfanyl)anilino]methyl]-2-fluorobenzonitrile (PubChem CID 107114345) has the molecular formula C15H11F3N2S and a molecular weight of 308.33 g/mol. Its IUPAC name is 3-[[2-(difluoromethylsulfanyl)anilino]methyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name3-[[2-(difluoromethylsulfanyl)anilino]methyl]-2-fluorobenzonitrile
PubChem CID107114345
Molecular FormulaC15H11F3N2S
Molecular Weight308.33 g/mol
Exact Mass308.06
IUPAC Name3-[[2-(difluoromethylsulfanyl)anilino]methyl]-2-fluorobenzonitrile
SMILESN#Cc1cccc(CNc2ccccc2SC(F)F)c1F
InChIInChI=1S/C15H11F3N2S/c16-14-10(8-19)4-3-5-11(14)9-20-12-6-1-2-7-13(12)21-15(17)18/h1-7,15,20H,9H2
InChIKeyCPHQPERFBZZPAZ-UHFFFAOYSA-N
XLogP4.62
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(2-cyano-3-fluoroanilino)methyl]-2-fluorobenzonitrile
CID 107114421
3-[(2,6-diethylanilino)methyl]-2-fluorobenzonitrile
CID 107114552
3-[(2,4-dibromoanilino)methyl]-2-fluorobenzonitrile
CID 107114487
3-[(2-bromo-4-fluoroanilino)methyl]-2-fluorobenzonitrile
CID 107114384
3-[(4-bromo-2-fluoroanilino)methyl]-2-fluorobenzonitrile
CID 103913692
4-[[2-(difluoromethylsulfanyl)anilino]methyl]-1-methylpyrrole-2-carbonitrile
CID 103202488
[2-(difluoromethylsulfanyl)phenyl]cyanamide
CID 62483070
2-[[2-(difluoromethylsulfanyl)anilino]methyl]-6-methoxyphenol
CID 29271826
2-fluoro-3-[(2-hydroxyphenyl)sulfanylmethyl]benzonitrile
CID 113350332
2-fluoro-3-[[[(1R)-1-phenylethyl]amino]methyl]benzonitrile
CID 103913767
3-[(butan-2-ylamino)methyl]-2-fluorobenzonitrile
CID 107114325
N-[[4-(difluoromethyl)phenyl]methyl]-2-(difluoromethylsulfanyl)aniline
CID 115523404

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(difluoromethylsulfanyl)anilino]methyl]-2-fluorobenzonitrile?
The IUPAC name of 3-[[2-(difluoromethylsulfanyl)anilino]methyl]-2-fluorobenzonitrile (CID 107114345) is 3-[[2-(difluoromethylsulfanyl)anilino]methyl]-2-fluorobenzonitrile.
What is the SMILES notation for 3-[[2-(difluoromethylsulfanyl)anilino]methyl]-2-fluorobenzonitrile?
The canonical SMILES for 3-[[2-(difluoromethylsulfanyl)anilino]methyl]-2-fluorobenzonitrile is N#Cc1cccc(CNc2ccccc2SC(F)F)c1F.
What is the InChIKey of 3-[[2-(difluoromethylsulfanyl)anilino]methyl]-2-fluorobenzonitrile?
The InChIKey is CPHQPERFBZZPAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11F3N2S/c16-14-10(8-19)4-3-5-11(14)9-20-12-6-1-2-7-13(12)21-15(17)18/h1-7,15,20H,9H2.
What are the key properties of 3-[[2-(difluoromethylsulfanyl)anilino]methyl]-2-fluorobenzonitrile?
3-[[2-(difluoromethylsulfanyl)anilino]methyl]-2-fluorobenzonitrile has a molecular weight of 308.33 g/mol, XLogP of 4.62, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(difluoromethylsulfanyl)anilino]methyl]-2-fluorobenzonitrile is sourced from PubChem (CID 107114345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).