3-[(2,4-difluorophenyl)sulfanylmethyl]-2-fluorobenzonitrile

C14H8F3NS — CID 103912232

IUPAC3-[(2,4-difluorophenyl)sulfanylmethyl]-2-fluorobenzonitrile
SMILESN#Cc1cccc(CSc2ccc(F)cc2F)c1F
InChIInChI=1S/C14H8F3NS/c15-11-4-5-13(12(16)6-11)19-8-10-3-1-2-9(7-18)14(10)17/h1-6H,8H2
InChIKeyLNHDADFNXIOGRR-UHFFFAOYSA-N
MW279.29 g/mol
LogP4.27
Rot. Bonds3

About 3-[(2,4-difluorophenyl)sulfanylmethyl]-2-fluorobenzonitrile

3-[(2,4-difluorophenyl)sulfanylmethyl]-2-fluorobenzonitrile (PubChem CID 103912232) has the molecular formula C14H8F3NS and a molecular weight of 279.29 g/mol. Its IUPAC name is 3-[(2,4-difluorophenyl)sulfanylmethyl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name3-[(2,4-difluorophenyl)sulfanylmethyl]-2-fluorobenzonitrile
PubChem CID103912232
Molecular FormulaC14H8F3NS
Molecular Weight279.29 g/mol
Exact Mass279.03
IUPAC Name3-[(2,4-difluorophenyl)sulfanylmethyl]-2-fluorobenzonitrile
SMILESN#Cc1cccc(CSc2ccc(F)cc2F)c1F
InChIInChI=1S/C14H8F3NS/c15-11-4-5-13(12(16)6-11)19-8-10-3-1-2-9(7-18)14(10)17/h1-6H,8H2
InChIKeyLNHDADFNXIOGRR-UHFFFAOYSA-N
XLogP4.27
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3-[(2,4-difluorophenyl)sulfanylmethyl]-2-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-[(2-amino-5-fluorophenyl)sulfanylmethyl]-2-fluorobenzonitrile
CID 107118300
1-[(2,3-difluorophenyl)methylsulfanyl]-2,4-difluorobenzene
CID 52520219
2-fluoro-3-[(2-hydroxyphenyl)sulfanylmethyl]benzonitrile
CID 113350332
2-[(4-amino-2-fluorophenyl)sulfanylmethyl]-4-fluorobenzonitrile
CID 64767748
2-fluoro-3-[(4-propan-2-ylphenyl)sulfanylmethyl]benzonitrile
CID 107118316
2-[(2-amino-5-fluorophenyl)sulfanylmethyl]benzonitrile
CID 79148127
3-[[4-(aminomethyl)phenyl]sulfanylmethyl]-2-fluorobenzonitrile
CID 107119986
2-[3-(2,4-difluorophenyl)sulfanylpropoxy]benzonitrile
CID 43290144
3-(benzylsulfanylmethyl)-2-fluorobenzonitrile
CID 103886667
3-[(2,5-dimethylpyrazol-3-yl)sulfanylmethyl]-2-fluorobenzonitrile
CID 107118334
4-fluoro-2-[(2-hydroxyphenyl)sulfanylmethyl]benzonitrile
CID 64765962
3-(1-aminopropan-2-ylsulfanylmethyl)-2-fluorobenzonitrile
CID 107118287

Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-difluorophenyl)sulfanylmethyl]-2-fluorobenzonitrile?
The IUPAC name of 3-[(2,4-difluorophenyl)sulfanylmethyl]-2-fluorobenzonitrile (CID 103912232) is 3-[(2,4-difluorophenyl)sulfanylmethyl]-2-fluorobenzonitrile.
What is the SMILES notation for 3-[(2,4-difluorophenyl)sulfanylmethyl]-2-fluorobenzonitrile?
The canonical SMILES for 3-[(2,4-difluorophenyl)sulfanylmethyl]-2-fluorobenzonitrile is N#Cc1cccc(CSc2ccc(F)cc2F)c1F.
What is the InChIKey of 3-[(2,4-difluorophenyl)sulfanylmethyl]-2-fluorobenzonitrile?
The InChIKey is LNHDADFNXIOGRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F3NS/c15-11-4-5-13(12(16)6-11)19-8-10-3-1-2-9(7-18)14(10)17/h1-6H,8H2.
What are the key properties of 3-[(2,4-difluorophenyl)sulfanylmethyl]-2-fluorobenzonitrile?
3-[(2,4-difluorophenyl)sulfanylmethyl]-2-fluorobenzonitrile has a molecular weight of 279.29 g/mol, XLogP of 4.27, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-difluorophenyl)sulfanylmethyl]-2-fluorobenzonitrile is sourced from PubChem (CID 103912232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).