3-bromo-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]benzonitrile

C13H6BrF3N2S — CID 102818339

IUPAC3-bromo-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]benzonitrile
SMILESN#Cc1cc(Br)cc(Sc2ccc(C(F)(F)F)cn2)c1
InChIInChI=1S/C13H6BrF3N2S/c14-10-3-8(6-18)4-11(5-10)20-12-2-1-9(7-19-12)13(15,16)17/h1-5,7H
InChIKeyHKAINVHMORKINV-UHFFFAOYSA-N
MW359.17 g/mol
LogP4.89
Rot. Bonds2

About 3-bromo-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]benzonitrile

3-bromo-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]benzonitrile (PubChem CID 102818339) has the molecular formula C13H6BrF3N2S and a molecular weight of 359.17 g/mol. Its IUPAC name is 3-bromo-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]benzonitrile.

Molecular Properties

Compound Name3-bromo-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]benzonitrile
PubChem CID102818339
Molecular FormulaC13H6BrF3N2S
Molecular Weight359.17 g/mol
Exact Mass357.94
IUPAC Name3-bromo-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]benzonitrile
SMILESN#Cc1cc(Br)cc(Sc2ccc(C(F)(F)F)cn2)c1
InChIInChI=1S/C13H6BrF3N2S/c14-10-3-8(6-18)4-11(5-10)20-12-2-1-9(7-19-12)13(15,16)17/h1-5,7H
InChIKeyHKAINVHMORKINV-UHFFFAOYSA-N
XLogP4.89
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.17
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-6-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyridine-4-carbonitrile
CID 83077019
2-methyl-6-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyridine-4-carbonitrile
CID 114769418
4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyridine-2-carbonitrile
CID 55156295
5-amino-6-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyridine-3-carbonitrile
CID 103470800
4-nitro-3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]benzonitrile
CID 133478727
2-[4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]anilino]ethene-1,1,2-tricarbonitrile
CID 168608371
3-bromo-5-(1,3-thiazol-2-ylsulfanyl)benzonitrile
CID 102818445
4-bromo-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]benzaldehyde
CID 63803366
[3-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]methanamine
CID 102818650
5-bromo-4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]pyrimidine
CID 66319385
2-cyano-N-[4-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]acetamide
CID 168522034
2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-5-(trifluoromethyl)pyridine
CID 60639194

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]benzonitrile?
The IUPAC name of 3-bromo-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]benzonitrile (CID 102818339) is 3-bromo-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]benzonitrile.
What is the SMILES notation for 3-bromo-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]benzonitrile?
The canonical SMILES for 3-bromo-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]benzonitrile is N#Cc1cc(Br)cc(Sc2ccc(C(F)(F)F)cn2)c1.
What is the InChIKey of 3-bromo-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]benzonitrile?
The InChIKey is HKAINVHMORKINV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6BrF3N2S/c14-10-3-8(6-18)4-11(5-10)20-12-2-1-9(7-19-12)13(15,16)17/h1-5,7H.
What are the key properties of 3-bromo-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]benzonitrile?
3-bromo-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]benzonitrile has a molecular weight of 359.17 g/mol, XLogP of 4.89, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]benzonitrile is sourced from PubChem (CID 102818339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).