3-[2-(difluoromethylsulfanyl)anilino]-5-fluorobenzonitrile

C14H9F3N2S — CID 102814926

IUPAC3-[2-(difluoromethylsulfanyl)anilino]-5-fluorobenzonitrile
SMILESN#Cc1cc(F)cc(Nc2ccccc2SC(F)F)c1
InChIInChI=1S/C14H9F3N2S/c15-10-5-9(8-18)6-11(7-10)19-12-3-1-2-4-13(12)20-14(16)17/h1-7,14,19H
InChIKeyJPLFQMKKLJROIG-UHFFFAOYSA-N
MW294.30 g/mol
LogP4.76
Rot. Bonds4

About 3-[2-(difluoromethylsulfanyl)anilino]-5-fluorobenzonitrile

3-[2-(difluoromethylsulfanyl)anilino]-5-fluorobenzonitrile (PubChem CID 102814926) has the molecular formula C14H9F3N2S and a molecular weight of 294.30 g/mol. Its IUPAC name is 3-[2-(difluoromethylsulfanyl)anilino]-5-fluorobenzonitrile.

Molecular Properties

Compound Name3-[2-(difluoromethylsulfanyl)anilino]-5-fluorobenzonitrile
PubChem CID102814926
Molecular FormulaC14H9F3N2S
Molecular Weight294.30 g/mol
Exact Mass294.04
IUPAC Name3-[2-(difluoromethylsulfanyl)anilino]-5-fluorobenzonitrile
SMILESN#Cc1cc(F)cc(Nc2ccccc2SC(F)F)c1
InChIInChI=1S/C14H9F3N2S/c15-10-5-9(8-18)6-11(7-10)19-12-3-1-2-4-13(12)20-14(16)17/h1-7,14,19H
InChIKeyJPLFQMKKLJROIG-UHFFFAOYSA-N
XLogP4.76
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.30
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[2-(difluoromethylsulfanyl)anilino]-5-fluorobenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-fluoro-5-(2-methylsulfanylanilino)benzonitrile
CID 107644883
3-amino-4-[2-(difluoromethylsulfanyl)anilino]benzonitrile
CID 43518077
3-fluoro-5-(isoquinolin-8-ylamino)benzonitrile
CID 102816923
3-fluoro-5-(2,3,5-trifluoroanilino)benzonitrile
CID 102816232
[2-(difluoromethylsulfanyl)phenyl]cyanamide
CID 62483070
2-[2-(difluoromethylsulfanyl)anilino]-5-methylbenzonitrile
CID 107926868
3-(4-chloroanilino)-5-fluorobenzonitrile
CID 102815066
3-(4-bromo-2,3-dichloroanilino)-5-fluorobenzonitrile
CID 107790852
2-[2-(difluoromethylsulfanyl)anilino]-4-methoxybenzonitrile
CID 81296342
3-(2,6-diethylanilino)-5-fluorobenzonitrile
CID 102814879
3-(4-bromo-2-ethylanilino)-5-fluorobenzonitrile
CID 102816970
3-fluoro-5-[1-(2-methylphenyl)ethylamino]benzonitrile
CID 102815738

Frequently Asked Questions

What is the IUPAC name of 3-[2-(difluoromethylsulfanyl)anilino]-5-fluorobenzonitrile?
The IUPAC name of 3-[2-(difluoromethylsulfanyl)anilino]-5-fluorobenzonitrile (CID 102814926) is 3-[2-(difluoromethylsulfanyl)anilino]-5-fluorobenzonitrile.
What is the SMILES notation for 3-[2-(difluoromethylsulfanyl)anilino]-5-fluorobenzonitrile?
The canonical SMILES for 3-[2-(difluoromethylsulfanyl)anilino]-5-fluorobenzonitrile is N#Cc1cc(F)cc(Nc2ccccc2SC(F)F)c1.
What is the InChIKey of 3-[2-(difluoromethylsulfanyl)anilino]-5-fluorobenzonitrile?
The InChIKey is JPLFQMKKLJROIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F3N2S/c15-10-5-9(8-18)6-11(7-10)19-12-3-1-2-4-13(12)20-14(16)17/h1-7,14,19H.
What are the key properties of 3-[2-(difluoromethylsulfanyl)anilino]-5-fluorobenzonitrile?
3-[2-(difluoromethylsulfanyl)anilino]-5-fluorobenzonitrile has a molecular weight of 294.30 g/mol, XLogP of 4.76, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(difluoromethylsulfanyl)anilino]-5-fluorobenzonitrile is sourced from PubChem (CID 102814926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).