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

C20H12BrF3N2S — CID 4623496

IUPAC2-[(3-bromophenyl)methylsulfanyl]-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESN#Cc1c(C(F)(F)F)cc(-c2ccccc2)nc1SCc1cccc(Br)c1
InChIInChI=1S/C20H12BrF3N2S/c21-15-8-4-5-13(9-15)12-27-19-16(11-25)17(20(22,23)24)10-18(26-19)14-6-2-1-3-7-14/h1-10H,12H2
InChIKeyOWIDRNQMZWKYDH-UHFFFAOYSA-N
MW449.30 g/mol
LogP6.69
Rot. Bonds4

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

2-[(3-bromophenyl)methylsulfanyl]-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 4623496) has the molecular formula C20H12BrF3N2S and a molecular weight of 449.30 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methylsulfanyl]-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[(3-bromophenyl)methylsulfanyl]-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID4623496
Molecular FormulaC20H12BrF3N2S
Molecular Weight449.30 g/mol
Exact Mass447.99
IUPAC Name2-[(3-bromophenyl)methylsulfanyl]-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESN#Cc1c(C(F)(F)F)cc(-c2ccccc2)nc1SCc1cccc(Br)c1
InChIInChI=1S/C20H12BrF3N2S/c21-15-8-4-5-13(9-15)12-27-19-16(11-25)17(20(22,23)24)10-18(26-19)14-6-2-1-3-7-14/h1-10H,12H2
InChIKeyOWIDRNQMZWKYDH-UHFFFAOYSA-N
XLogP6.69
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.30
LogP ≤ 56.69
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]-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 2-[(3-bromophenyl)methylsulfanyl]-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile (CID 4623496) is 2-[(3-bromophenyl)methylsulfanyl]-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 2-[(3-bromophenyl)methylsulfanyl]-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 2-[(3-bromophenyl)methylsulfanyl]-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile is N#Cc1c(C(F)(F)F)cc(-c2ccccc2)nc1SCc1cccc(Br)c1.
What is the InChIKey of 2-[(3-bromophenyl)methylsulfanyl]-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is OWIDRNQMZWKYDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12BrF3N2S/c21-15-8-4-5-13(9-15)12-27-19-16(11-25)17(20(22,23)24)10-18(26-19)14-6-2-1-3-7-14/h1-10H,12H2.
What are the key properties of 2-[(3-bromophenyl)methylsulfanyl]-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile?
2-[(3-bromophenyl)methylsulfanyl]-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 449.30 g/mol, XLogP of 6.69, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromophenyl)methylsulfanyl]-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 4623496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).