2-(4-bromophenyl)sulfanyl-3,3,3-trifluoropropanenitrile

C9H5BrF3NS — CID 79559669

IUPAC2-(4-bromophenyl)sulfanyl-3,3,3-trifluoropropanenitrile
SMILESN#CC(Sc1ccc(Br)cc1)C(F)(F)F
InChIInChI=1S/C9H5BrF3NS/c10-6-1-3-7(4-2-6)15-8(5-14)9(11,12)13/h1-4,8H
InChIKeyACPGVTPWJMWTHZ-UHFFFAOYSA-N
MW296.11 g/mol
LogP4.00
Rot. Bonds2

About 2-(4-bromophenyl)sulfanyl-3,3,3-trifluoropropanenitrile

2-(4-bromophenyl)sulfanyl-3,3,3-trifluoropropanenitrile (PubChem CID 79559669) has the molecular formula C9H5BrF3NS and a molecular weight of 296.11 g/mol. Its IUPAC name is 2-(4-bromophenyl)sulfanyl-3,3,3-trifluoropropanenitrile.

Molecular Properties

Compound Name2-(4-bromophenyl)sulfanyl-3,3,3-trifluoropropanenitrile
PubChem CID79559669
Molecular FormulaC9H5BrF3NS
Molecular Weight296.11 g/mol
Exact Mass294.93
IUPAC Name2-(4-bromophenyl)sulfanyl-3,3,3-trifluoropropanenitrile
SMILESN#CC(Sc1ccc(Br)cc1)C(F)(F)F
InChIInChI=1S/C9H5BrF3NS/c10-6-1-3-7(4-2-6)15-8(5-14)9(11,12)13/h1-4,8H
InChIKeyACPGVTPWJMWTHZ-UHFFFAOYSA-N
XLogP4.00
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 ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-(4-bromophenyl)sulfanyl-3,3,3-trifluoropropanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)sulfanyl-3,3,3-trifluoropropanenitrile?
The IUPAC name of 2-(4-bromophenyl)sulfanyl-3,3,3-trifluoropropanenitrile (CID 79559669) is 2-(4-bromophenyl)sulfanyl-3,3,3-trifluoropropanenitrile.
What is the SMILES notation for 2-(4-bromophenyl)sulfanyl-3,3,3-trifluoropropanenitrile?
The canonical SMILES for 2-(4-bromophenyl)sulfanyl-3,3,3-trifluoropropanenitrile is N#CC(Sc1ccc(Br)cc1)C(F)(F)F.
What is the InChIKey of 2-(4-bromophenyl)sulfanyl-3,3,3-trifluoropropanenitrile?
The InChIKey is ACPGVTPWJMWTHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5BrF3NS/c10-6-1-3-7(4-2-6)15-8(5-14)9(11,12)13/h1-4,8H.
What are the key properties of 2-(4-bromophenyl)sulfanyl-3,3,3-trifluoropropanenitrile?
2-(4-bromophenyl)sulfanyl-3,3,3-trifluoropropanenitrile has a molecular weight of 296.11 g/mol, XLogP of 4.00, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)sulfanyl-3,3,3-trifluoropropanenitrile is sourced from PubChem (CID 79559669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).