2-(4-bromophenyl)sulfanyl-5-(trifluoromethyl)benzonitrile

C14H7BrF3NS — CID 1489517

IUPAC2-(4-bromophenyl)sulfanyl-5-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(C(F)(F)F)ccc1Sc1ccc(Br)cc1
InChIInChI=1S/C14H7BrF3NS/c15-11-2-4-12(5-3-11)20-13-6-1-10(14(16,17)18)7-9(13)8-19/h1-7H
InChIKeyLASSFCFOIMJPCQ-UHFFFAOYSA-N
MW358.18 g/mol
LogP5.49
Rot. Bonds2

About 2-(4-bromophenyl)sulfanyl-5-(trifluoromethyl)benzonitrile

2-(4-bromophenyl)sulfanyl-5-(trifluoromethyl)benzonitrile (PubChem CID 1489517) has the molecular formula C14H7BrF3NS and a molecular weight of 358.18 g/mol. Its IUPAC name is 2-(4-bromophenyl)sulfanyl-5-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name2-(4-bromophenyl)sulfanyl-5-(trifluoromethyl)benzonitrile
PubChem CID1489517
Molecular FormulaC14H7BrF3NS
Molecular Weight358.18 g/mol
Exact Mass356.94
IUPAC Name2-(4-bromophenyl)sulfanyl-5-(trifluoromethyl)benzonitrile
SMILESN#Cc1cc(C(F)(F)F)ccc1Sc1ccc(Br)cc1
InChIInChI=1S/C14H7BrF3NS/c15-11-2-4-12(5-3-11)20-13-6-1-10(14(16,17)18)7-9(13)8-19/h1-7H
InChIKeyLASSFCFOIMJPCQ-UHFFFAOYSA-N
XLogP5.49
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.18
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)sulfanyl-5-(trifluoromethyl)benzonitrile?
The IUPAC name of 2-(4-bromophenyl)sulfanyl-5-(trifluoromethyl)benzonitrile (CID 1489517) is 2-(4-bromophenyl)sulfanyl-5-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 2-(4-bromophenyl)sulfanyl-5-(trifluoromethyl)benzonitrile?
The canonical SMILES for 2-(4-bromophenyl)sulfanyl-5-(trifluoromethyl)benzonitrile is N#Cc1cc(C(F)(F)F)ccc1Sc1ccc(Br)cc1.
What is the InChIKey of 2-(4-bromophenyl)sulfanyl-5-(trifluoromethyl)benzonitrile?
The InChIKey is LASSFCFOIMJPCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7BrF3NS/c15-11-2-4-12(5-3-11)20-13-6-1-10(14(16,17)18)7-9(13)8-19/h1-7H.
What are the key properties of 2-(4-bromophenyl)sulfanyl-5-(trifluoromethyl)benzonitrile?
2-(4-bromophenyl)sulfanyl-5-(trifluoromethyl)benzonitrile has a molecular weight of 358.18 g/mol, XLogP of 5.49, 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-5-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 1489517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).