4-bromo-2-(2,2,2-trifluoroethylsulfanyl)benzonitrile

C9H5BrF3NS — CID 90239241

IUPAC4-bromo-2-(2,2,2-trifluoroethylsulfanyl)benzonitrile
SMILESN#Cc1ccc(Br)cc1SCC(F)(F)F
InChIInChI=1S/C9H5BrF3NS/c10-7-2-1-6(4-14)8(3-7)15-5-9(11,12)13/h1-3H,5H2
InChIKeyAMHKJJDAASEYAP-UHFFFAOYSA-N
MW296.11 g/mol
LogP3.98
Rot. Bonds2

About 4-bromo-2-(2,2,2-trifluoroethylsulfanyl)benzonitrile

4-bromo-2-(2,2,2-trifluoroethylsulfanyl)benzonitrile (PubChem CID 90239241) has the molecular formula C9H5BrF3NS and a molecular weight of 296.11 g/mol. Its IUPAC name is 4-bromo-2-(2,2,2-trifluoroethylsulfanyl)benzonitrile.

Molecular Properties

Compound Name4-bromo-2-(2,2,2-trifluoroethylsulfanyl)benzonitrile
PubChem CID90239241
Molecular FormulaC9H5BrF3NS
Molecular Weight296.11 g/mol
Exact Mass294.93
IUPAC Name4-bromo-2-(2,2,2-trifluoroethylsulfanyl)benzonitrile
SMILESN#Cc1ccc(Br)cc1SCC(F)(F)F
InChIInChI=1S/C9H5BrF3NS/c10-7-2-1-6(4-14)8(3-7)15-5-9(11,12)13/h1-3H,5H2
InChIKeyAMHKJJDAASEYAP-UHFFFAOYSA-N
XLogP3.98
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.11
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(2,2,2-trifluoroethylsulfanyl)benzonitrile?
The IUPAC name of 4-bromo-2-(2,2,2-trifluoroethylsulfanyl)benzonitrile (CID 90239241) is 4-bromo-2-(2,2,2-trifluoroethylsulfanyl)benzonitrile.
What is the SMILES notation for 4-bromo-2-(2,2,2-trifluoroethylsulfanyl)benzonitrile?
The canonical SMILES for 4-bromo-2-(2,2,2-trifluoroethylsulfanyl)benzonitrile is N#Cc1ccc(Br)cc1SCC(F)(F)F.
What is the InChIKey of 4-bromo-2-(2,2,2-trifluoroethylsulfanyl)benzonitrile?
The InChIKey is AMHKJJDAASEYAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrF3NS/c10-7-2-1-6(4-14)8(3-7)15-5-9(11,12)13/h1-3H,5H2.
What are the key properties of 4-bromo-2-(2,2,2-trifluoroethylsulfanyl)benzonitrile?
4-bromo-2-(2,2,2-trifluoroethylsulfanyl)benzonitrile has a molecular weight of 296.11 g/mol, XLogP of 3.98, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(2,2,2-trifluoroethylsulfanyl)benzonitrile is sourced from PubChem (CID 90239241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).