3-[[4-(difluoromethylsulfanyl)anilino]methyl]benzonitrile

C15H12F2N2S — CID 43229244

IUPAC3-[[4-(difluoromethylsulfanyl)anilino]methyl]benzonitrile
SMILESN#Cc1cccc(CNc2ccc(SC(F)F)cc2)c1
InChIInChI=1S/C15H12F2N2S/c16-15(17)20-14-6-4-13(5-7-14)19-10-12-3-1-2-11(8-12)9-18/h1-8,15,19H,10H2
InChIKeyJBVMJZNRFRHPII-UHFFFAOYSA-N
MW290.34 g/mol
LogP4.49
Rot. Bonds5

About 3-[[4-(difluoromethylsulfanyl)anilino]methyl]benzonitrile

3-[[4-(difluoromethylsulfanyl)anilino]methyl]benzonitrile (PubChem CID 43229244) has the molecular formula C15H12F2N2S and a molecular weight of 290.34 g/mol. Its IUPAC name is 3-[[4-(difluoromethylsulfanyl)anilino]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[4-(difluoromethylsulfanyl)anilino]methyl]benzonitrile
PubChem CID43229244
Molecular FormulaC15H12F2N2S
Molecular Weight290.34 g/mol
Exact Mass290.07
IUPAC Name3-[[4-(difluoromethylsulfanyl)anilino]methyl]benzonitrile
SMILESN#Cc1cccc(CNc2ccc(SC(F)F)cc2)c1
InChIInChI=1S/C15H12F2N2S/c16-15(17)20-14-6-4-13(5-7-14)19-10-12-3-1-2-11(8-12)9-18/h1-8,15,19H,10H2
InChIKeyJBVMJZNRFRHPII-UHFFFAOYSA-N
XLogP4.49
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.34
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[4-(trifluoromethylsulfanyl)anilino]methyl]benzonitrile
CID 43230146
3-[(4-iodoanilino)methyl]benzonitrile
CID 28878768
3-[[3-(hydroxymethyl)phenyl]methylamino]benzonitrile
CID 107232132
N-[(3-chloro-4-fluorophenyl)methyl]-4-(difluoromethylsulfanyl)aniline
CID 81146194
N-(3-cyanophenyl)-4-(difluoromethylsulfanyl)benzamide
CID 17469695
4-[(3-cyanophenyl)methylamino]-N-methylbenzamide
CID 43231738
3-[(quinoxalin-6-ylamino)methyl]benzonitrile
CID 60942879
3-(2,2-difluoroethylamino)benzonitrile
CID 60922387
2-[4-[(3-cyanophenyl)methylamino]phenoxy]acetamide
CID 43711069
3-[(3-fluoro-4-methoxyanilino)methyl]benzonitrile
CID 43380602
4-(difluoromethylsulfanyl)-N-[(2,6-dimethylphenyl)methyl]aniline
CID 78997334
4-[(3-iodophenyl)methylamino]benzonitrile
CID 114282750

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(difluoromethylsulfanyl)anilino]methyl]benzonitrile?
The IUPAC name of 3-[[4-(difluoromethylsulfanyl)anilino]methyl]benzonitrile (CID 43229244) is 3-[[4-(difluoromethylsulfanyl)anilino]methyl]benzonitrile.
What is the SMILES notation for 3-[[4-(difluoromethylsulfanyl)anilino]methyl]benzonitrile?
The canonical SMILES for 3-[[4-(difluoromethylsulfanyl)anilino]methyl]benzonitrile is N#Cc1cccc(CNc2ccc(SC(F)F)cc2)c1.
What is the InChIKey of 3-[[4-(difluoromethylsulfanyl)anilino]methyl]benzonitrile?
The InChIKey is JBVMJZNRFRHPII-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F2N2S/c16-15(17)20-14-6-4-13(5-7-14)19-10-12-3-1-2-11(8-12)9-18/h1-8,15,19H,10H2.
What are the key properties of 3-[[4-(difluoromethylsulfanyl)anilino]methyl]benzonitrile?
3-[[4-(difluoromethylsulfanyl)anilino]methyl]benzonitrile has a molecular weight of 290.34 g/mol, XLogP of 4.49, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(difluoromethylsulfanyl)anilino]methyl]benzonitrile is sourced from PubChem (CID 43229244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).