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

C14H8BrF3N2S — CID 4737312

IUPAC6-(4-bromophenyl)-2-methylsulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCSc1nc(-c2ccc(Br)cc2)cc(C(F)(F)F)c1C#N
InChIInChI=1S/C14H8BrF3N2S/c1-21-13-10(7-19)11(14(16,17)18)6-12(20-13)8-2-4-9(15)5-3-8/h2-6H,1H3
InChIKeyIHXXXFKPIAQNHX-UHFFFAOYSA-N
MW373.20 g/mol
LogP5.12
Rot. Bonds2

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

6-(4-bromophenyl)-2-methylsulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 4737312) has the molecular formula C14H8BrF3N2S and a molecular weight of 373.20 g/mol. Its IUPAC name is 6-(4-bromophenyl)-2-methylsulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-(4-bromophenyl)-2-methylsulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID4737312
Molecular FormulaC14H8BrF3N2S
Molecular Weight373.20 g/mol
Exact Mass371.95
IUPAC Name6-(4-bromophenyl)-2-methylsulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCSc1nc(-c2ccc(Br)cc2)cc(C(F)(F)F)c1C#N
InChIInChI=1S/C14H8BrF3N2S/c1-21-13-10(7-19)11(14(16,17)18)6-12(20-13)8-2-4-9(15)5-3-8/h2-6H,1H3
InChIKeyIHXXXFKPIAQNHX-UHFFFAOYSA-N
XLogP5.12
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.20
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(4-bromophenyl)-2-methylsulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 6-(4-bromophenyl)-2-methylsulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile (CID 4737312) is 6-(4-bromophenyl)-2-methylsulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 6-(4-bromophenyl)-2-methylsulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 6-(4-bromophenyl)-2-methylsulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile is CSc1nc(-c2ccc(Br)cc2)cc(C(F)(F)F)c1C#N.
What is the InChIKey of 6-(4-bromophenyl)-2-methylsulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is IHXXXFKPIAQNHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8BrF3N2S/c1-21-13-10(7-19)11(14(16,17)18)6-12(20-13)8-2-4-9(15)5-3-8/h2-6H,1H3.
What are the key properties of 6-(4-bromophenyl)-2-methylsulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile?
6-(4-bromophenyl)-2-methylsulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 373.20 g/mol, XLogP of 5.12, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-bromophenyl)-2-methylsulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 4737312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).