4-[2-(4-amino-3-fluorophenyl)sulfanylethoxy]benzonitrile

C15H13FN2OS — CID 79141816

IUPAC4-[2-(4-amino-3-fluorophenyl)sulfanylethoxy]benzonitrile
SMILESN#Cc1ccc(OCCSc2ccc(N)c(F)c2)cc1
InChIInChI=1S/C15H13FN2OS/c16-14-9-13(5-6-15(14)18)20-8-7-19-12-3-1-11(10-17)2-4-12/h1-6,9H,7-8,18H2
InChIKeyIPGQIQLSJHGVML-UHFFFAOYSA-N
MW288.35 g/mol
LogP3.45
Rot. Bonds5

About 4-[2-(4-amino-3-fluorophenyl)sulfanylethoxy]benzonitrile

4-[2-(4-amino-3-fluorophenyl)sulfanylethoxy]benzonitrile (PubChem CID 79141816) has the molecular formula C15H13FN2OS and a molecular weight of 288.35 g/mol. Its IUPAC name is 4-[2-(4-amino-3-fluorophenyl)sulfanylethoxy]benzonitrile.

Molecular Properties

Compound Name4-[2-(4-amino-3-fluorophenyl)sulfanylethoxy]benzonitrile
PubChem CID79141816
Molecular FormulaC15H13FN2OS
Molecular Weight288.35 g/mol
Exact Mass288.07
IUPAC Name4-[2-(4-amino-3-fluorophenyl)sulfanylethoxy]benzonitrile
SMILESN#Cc1ccc(OCCSc2ccc(N)c(F)c2)cc1
InChIInChI=1S/C15H13FN2OS/c16-14-9-13(5-6-15(14)18)20-8-7-19-12-3-1-11(10-17)2-4-12/h1-6,9H,7-8,18H2
InChIKeyIPGQIQLSJHGVML-UHFFFAOYSA-N
XLogP3.45
TPSA59.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 4-[2-(4-amino-3-fluorophenyl)sulfanylethoxy]benzonitrile 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

4-[2-(4-amino-3-chlorophenyl)sulfanylethoxy]benzonitrile
CID 79149793
4-[2-(4-amino-2-fluorophenyl)sulfanylethoxy]benzonitrile
CID 43303608
4-[2-(3-chlorophenyl)sulfanylethoxy]benzonitrile
CID 55101512
4-[3-(3,4-dimethylphenyl)sulfanylpropoxy]benzonitrile
CID 43290018
4-[2-(3-bromophenyl)sulfanylethoxy]benzonitrile
CID 55222834
4-[2-(2,4-dichlorophenoxy)ethylsulfanyl]-2-fluoroaniline
CID 79141281
[4-[2-(3,4-difluorophenyl)sulfanylethoxy]phenyl]methanamine
CID 43529904
2-fluoro-4-[2-(4-fluorophenyl)sulfanylethylsulfanyl]aniline
CID 79141658
4-[2-(4-cyanophenoxy)ethoxy]-3-fluorobenzonitrile
CID 103792210
4-[3-(3,4-difluorophenyl)sulfanylpropoxy]aniline
CID 43366417
4-amino-3-fluorobenzonitrile;methane
CID 174516091
3-fluoro-4-(2-phenylsulfanylethoxy)benzonitrile
CID 103924492

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-amino-3-fluorophenyl)sulfanylethoxy]benzonitrile?
The IUPAC name of 4-[2-(4-amino-3-fluorophenyl)sulfanylethoxy]benzonitrile (CID 79141816) is 4-[2-(4-amino-3-fluorophenyl)sulfanylethoxy]benzonitrile.
What is the SMILES notation for 4-[2-(4-amino-3-fluorophenyl)sulfanylethoxy]benzonitrile?
The canonical SMILES for 4-[2-(4-amino-3-fluorophenyl)sulfanylethoxy]benzonitrile is N#Cc1ccc(OCCSc2ccc(N)c(F)c2)cc1.
What is the InChIKey of 4-[2-(4-amino-3-fluorophenyl)sulfanylethoxy]benzonitrile?
The InChIKey is IPGQIQLSJHGVML-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN2OS/c16-14-9-13(5-6-15(14)18)20-8-7-19-12-3-1-11(10-17)2-4-12/h1-6,9H,7-8,18H2.
What are the key properties of 4-[2-(4-amino-3-fluorophenyl)sulfanylethoxy]benzonitrile?
4-[2-(4-amino-3-fluorophenyl)sulfanylethoxy]benzonitrile has a molecular weight of 288.35 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-amino-3-fluorophenyl)sulfanylethoxy]benzonitrile is sourced from PubChem (CID 79141816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).