4-amino-3-(4-fluorophenyl)sulfanylbenzonitrile

C13H9FN2S — CID 104713304

IUPAC4-amino-3-(4-fluorophenyl)sulfanylbenzonitrile
SMILESN#Cc1ccc(N)c(Sc2ccc(F)cc2)c1
InChIInChI=1S/C13H9FN2S/c14-10-2-4-11(5-3-10)17-13-7-9(8-15)1-6-12(13)16/h1-7H,16H2
InChIKeyHAFGONOKRPIDKP-UHFFFAOYSA-N
MW244.29 g/mol
LogP3.43
Rot. Bonds2

About 4-amino-3-(4-fluorophenyl)sulfanylbenzonitrile

4-amino-3-(4-fluorophenyl)sulfanylbenzonitrile (PubChem CID 104713304) has the molecular formula C13H9FN2S and a molecular weight of 244.29 g/mol. Its IUPAC name is 4-amino-3-(4-fluorophenyl)sulfanylbenzonitrile.

Molecular Properties

Compound Name4-amino-3-(4-fluorophenyl)sulfanylbenzonitrile
PubChem CID104713304
Molecular FormulaC13H9FN2S
Molecular Weight244.29 g/mol
Exact Mass244.05
IUPAC Name4-amino-3-(4-fluorophenyl)sulfanylbenzonitrile
SMILESN#Cc1ccc(N)c(Sc2ccc(F)cc2)c1
InChIInChI=1S/C13H9FN2S/c14-10-2-4-11(5-3-10)17-13-7-9(8-15)1-6-12(13)16/h1-7H,16H2
InChIKeyHAFGONOKRPIDKP-UHFFFAOYSA-N
XLogP3.43
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(4-fluorophenyl)sulfanyl-4-piperazin-1-ylbenzonitrile
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4-amino-3-(2-bromophenyl)sulfanylbenzonitrile
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4-(4-aminophenyl)sulfanylbenzene-1,3-dicarbonitrile
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4-(3,5-difluorophenyl)sulfanylbenzonitrile
CID 71817816
4-amino-3-fluorobenzonitrile;methane
CID 174516091
4-(4-amino-3-chlorophenyl)sulfanylbenzonitrile
CID 91667901
4-fluorobenzenethiol;4-fluoro-3-formylbenzonitrile;4-(4-fluorophenyl)sulfanyl-3-formylbenzonitrile
CID 161117835
2-(4-chlorophenyl)sulfanylbenzene-1,4-dicarbonitrile
CID 10516242
4-fluoro-2-naphthalen-2-ylsulfanylaniline
CID 62376124
4-amino-3-iodobenzonitrile;hydroiodide
CID 161496000
4-amino-3-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]benzonitrile
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5-fluoro-2-(4-fluorophenyl)sulfanyl-4-methoxyaniline
CID 63597738

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-(4-fluorophenyl)sulfanylbenzonitrile?
The IUPAC name of 4-amino-3-(4-fluorophenyl)sulfanylbenzonitrile (CID 104713304) is 4-amino-3-(4-fluorophenyl)sulfanylbenzonitrile.
What is the SMILES notation for 4-amino-3-(4-fluorophenyl)sulfanylbenzonitrile?
The canonical SMILES for 4-amino-3-(4-fluorophenyl)sulfanylbenzonitrile is N#Cc1ccc(N)c(Sc2ccc(F)cc2)c1.
What is the InChIKey of 4-amino-3-(4-fluorophenyl)sulfanylbenzonitrile?
The InChIKey is HAFGONOKRPIDKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9FN2S/c14-10-2-4-11(5-3-10)17-13-7-9(8-15)1-6-12(13)16/h1-7H,16H2.
What are the key properties of 4-amino-3-(4-fluorophenyl)sulfanylbenzonitrile?
4-amino-3-(4-fluorophenyl)sulfanylbenzonitrile has a molecular weight of 244.29 g/mol, XLogP of 3.43, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-(4-fluorophenyl)sulfanylbenzonitrile is sourced from PubChem (CID 104713304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).