3-hydrazinyl-4-(trifluoromethylsulfanyl)benzonitrile

C8H6F3N3S — CID 166641689

IUPAC3-hydrazinyl-4-(trifluoromethylsulfanyl)benzonitrile
SMILESN#Cc1ccc(SC(F)(F)F)c(NN)c1
InChIInChI=1S/C8H6F3N3S/c9-8(10,11)15-7-2-1-5(4-12)3-6(7)14-13/h1-3,14H,13H2
InChIKeyBIZXSFXTJSLDRS-UHFFFAOYSA-N
MW233.22 g/mol
LogP2.46
Rot. Bonds2

About 3-hydrazinyl-4-(trifluoromethylsulfanyl)benzonitrile

3-hydrazinyl-4-(trifluoromethylsulfanyl)benzonitrile (PubChem CID 166641689) has the molecular formula C8H6F3N3S and a molecular weight of 233.22 g/mol. Its IUPAC name is 3-hydrazinyl-4-(trifluoromethylsulfanyl)benzonitrile.

Molecular Properties

Compound Name3-hydrazinyl-4-(trifluoromethylsulfanyl)benzonitrile
PubChem CID166641689
Molecular FormulaC8H6F3N3S
Molecular Weight233.22 g/mol
Exact Mass233.02
IUPAC Name3-hydrazinyl-4-(trifluoromethylsulfanyl)benzonitrile
SMILESN#Cc1ccc(SC(F)(F)F)c(NN)c1
InChIInChI=1S/C8H6F3N3S/c9-8(10,11)15-7-2-1-5(4-12)3-6(7)14-13/h1-3,14H,13H2
InChIKeyBIZXSFXTJSLDRS-UHFFFAOYSA-N
XLogP2.46
TPSA61.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.22
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-hydrazinyl-4-(trifluoromethylsulfanyl)benzonitrile?
The IUPAC name of 3-hydrazinyl-4-(trifluoromethylsulfanyl)benzonitrile (CID 166641689) is 3-hydrazinyl-4-(trifluoromethylsulfanyl)benzonitrile.
What is the SMILES notation for 3-hydrazinyl-4-(trifluoromethylsulfanyl)benzonitrile?
The canonical SMILES for 3-hydrazinyl-4-(trifluoromethylsulfanyl)benzonitrile is N#Cc1ccc(SC(F)(F)F)c(NN)c1.
What is the InChIKey of 3-hydrazinyl-4-(trifluoromethylsulfanyl)benzonitrile?
The InChIKey is BIZXSFXTJSLDRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F3N3S/c9-8(10,11)15-7-2-1-5(4-12)3-6(7)14-13/h1-3,14H,13H2.
What are the key properties of 3-hydrazinyl-4-(trifluoromethylsulfanyl)benzonitrile?
3-hydrazinyl-4-(trifluoromethylsulfanyl)benzonitrile has a molecular weight of 233.22 g/mol, XLogP of 2.46, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydrazinyl-4-(trifluoromethylsulfanyl)benzonitrile is sourced from PubChem (CID 166641689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).