4-(3-bromophenyl)sulfanyl-2-(trifluoromethyl)benzonitrile

C14H7BrF3NS — CID 63538771

IUPAC4-(3-bromophenyl)sulfanyl-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(Sc2cccc(Br)c2)cc1C(F)(F)F
InChIInChI=1S/C14H7BrF3NS/c15-10-2-1-3-11(6-10)20-12-5-4-9(8-19)13(7-12)14(16,17)18/h1-7H
InChIKeyXNJMXWJXBCJERJ-UHFFFAOYSA-N
MW358.18 g/mol
LogP5.49
Rot. Bonds2

About 4-(3-bromophenyl)sulfanyl-2-(trifluoromethyl)benzonitrile

4-(3-bromophenyl)sulfanyl-2-(trifluoromethyl)benzonitrile (PubChem CID 63538771) has the molecular formula C14H7BrF3NS and a molecular weight of 358.18 g/mol. Its IUPAC name is 4-(3-bromophenyl)sulfanyl-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-(3-bromophenyl)sulfanyl-2-(trifluoromethyl)benzonitrile
PubChem CID63538771
Molecular FormulaC14H7BrF3NS
Molecular Weight358.18 g/mol
Exact Mass356.94
IUPAC Name4-(3-bromophenyl)sulfanyl-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(Sc2cccc(Br)c2)cc1C(F)(F)F
InChIInChI=1S/C14H7BrF3NS/c15-10-2-1-3-11(6-10)20-12-5-4-9(8-19)13(7-12)14(16,17)18/h1-7H
InChIKeyXNJMXWJXBCJERJ-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 4-(3-bromophenyl)sulfanyl-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-(3-bromophenyl)sulfanyl-2-(trifluoromethyl)benzonitrile (CID 63538771) is 4-(3-bromophenyl)sulfanyl-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-(3-bromophenyl)sulfanyl-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-(3-bromophenyl)sulfanyl-2-(trifluoromethyl)benzonitrile is N#Cc1ccc(Sc2cccc(Br)c2)cc1C(F)(F)F.
What is the InChIKey of 4-(3-bromophenyl)sulfanyl-2-(trifluoromethyl)benzonitrile?
The InChIKey is XNJMXWJXBCJERJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7BrF3NS/c15-10-2-1-3-11(6-10)20-12-5-4-9(8-19)13(7-12)14(16,17)18/h1-7H.
What are the key properties of 4-(3-bromophenyl)sulfanyl-2-(trifluoromethyl)benzonitrile?
4-(3-bromophenyl)sulfanyl-2-(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 4-(3-bromophenyl)sulfanyl-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 63538771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).