2-[(3-bromophenyl)methylsulfanyl]-4-methyl-6-(trifluoromethyl)pyridine-3-carbonitrile

C15H10BrF3N2S — CID 126478003

IUPAC2-[(3-bromophenyl)methylsulfanyl]-4-methyl-6-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCc1cc(C(F)(F)F)nc(SCc2cccc(Br)c2)c1C#N
InChIInChI=1S/C15H10BrF3N2S/c1-9-5-13(15(17,18)19)21-14(12(9)7-20)22-8-10-3-2-4-11(16)6-10/h2-6H,8H2,1H3
InChIKeyJMZZCRDDWQMYKL-UHFFFAOYSA-N
MW387.22 g/mol
LogP5.34
Rot. Bonds3

About 2-[(3-bromophenyl)methylsulfanyl]-4-methyl-6-(trifluoromethyl)pyridine-3-carbonitrile

2-[(3-bromophenyl)methylsulfanyl]-4-methyl-6-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 126478003) has the molecular formula C15H10BrF3N2S and a molecular weight of 387.22 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methylsulfanyl]-4-methyl-6-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[(3-bromophenyl)methylsulfanyl]-4-methyl-6-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID126478003
Molecular FormulaC15H10BrF3N2S
Molecular Weight387.22 g/mol
Exact Mass385.97
IUPAC Name2-[(3-bromophenyl)methylsulfanyl]-4-methyl-6-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCc1cc(C(F)(F)F)nc(SCc2cccc(Br)c2)c1C#N
InChIInChI=1S/C15H10BrF3N2S/c1-9-5-13(15(17,18)19)21-14(12(9)7-20)22-8-10-3-2-4-11(16)6-10/h2-6H,8H2,1H3
InChIKeyJMZZCRDDWQMYKL-UHFFFAOYSA-N
XLogP5.34
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.22
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methylsulfanyl]-4-methyl-6-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 2-[(3-bromophenyl)methylsulfanyl]-4-methyl-6-(trifluoromethyl)pyridine-3-carbonitrile (CID 126478003) is 2-[(3-bromophenyl)methylsulfanyl]-4-methyl-6-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 2-[(3-bromophenyl)methylsulfanyl]-4-methyl-6-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 2-[(3-bromophenyl)methylsulfanyl]-4-methyl-6-(trifluoromethyl)pyridine-3-carbonitrile is Cc1cc(C(F)(F)F)nc(SCc2cccc(Br)c2)c1C#N.
What is the InChIKey of 2-[(3-bromophenyl)methylsulfanyl]-4-methyl-6-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is JMZZCRDDWQMYKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrF3N2S/c1-9-5-13(15(17,18)19)21-14(12(9)7-20)22-8-10-3-2-4-11(16)6-10/h2-6H,8H2,1H3.
What are the key properties of 2-[(3-bromophenyl)methylsulfanyl]-4-methyl-6-(trifluoromethyl)pyridine-3-carbonitrile?
2-[(3-bromophenyl)methylsulfanyl]-4-methyl-6-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 387.22 g/mol, XLogP of 5.34, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromophenyl)methylsulfanyl]-4-methyl-6-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 126478003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).