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

C20H11BrClF3N2S — CID 4582441

IUPAC6-(4-bromophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESN#Cc1c(C(F)(F)F)cc(-c2ccc(Br)cc2)nc1SCc1ccc(Cl)cc1
InChIInChI=1S/C20H11BrClF3N2S/c21-14-5-3-13(4-6-14)18-9-17(20(23,24)25)16(10-26)19(27-18)28-11-12-1-7-15(22)8-2-12/h1-9H,11H2
InChIKeyKBZMDNQFYKCTPI-UHFFFAOYSA-N
MW483.74 g/mol
LogP7.35
Rot. Bonds4

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

6-(4-bromophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-4-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 4582441) has the molecular formula C20H11BrClF3N2S and a molecular weight of 483.74 g/mol. Its IUPAC name is 6-(4-bromophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-4-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-(4-bromophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-4-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID4582441
Molecular FormulaC20H11BrClF3N2S
Molecular Weight483.74 g/mol
Exact Mass481.95
IUPAC Name6-(4-bromophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESN#Cc1c(C(F)(F)F)cc(-c2ccc(Br)cc2)nc1SCc1ccc(Cl)cc1
InChIInChI=1S/C20H11BrClF3N2S/c21-14-5-3-13(4-6-14)18-9-17(20(23,24)25)16(10-26)19(27-18)28-11-12-1-7-15(22)8-2-12/h1-9H,11H2
InChIKeyKBZMDNQFYKCTPI-UHFFFAOYSA-N
XLogP7.35
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.74
LogP ≤ 57.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

6-(4-chlorophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 4287537
6-(4-fluorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 4096555
6-(4-chlorophenyl)-2-prop-2-enylsulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 5071343
2-[(3-bromophenyl)methylsulfanyl]-6-phenyl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 4623496
6-(4-bromophenyl)-2-methylsulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 4737312
6-(4-chlorophenyl)-2-(4-chlorophenyl)sulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 5187615
N-(4-chlorophenyl)-2-[[6-(4-chlorophenyl)-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
CID 3864121
2-[2-[(4-chlorophenyl)methylsulfanyl]ethylsulfanyl]-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 126478060
6-(4-chlorophenyl)-2-(4-methylphenyl)sulfanyl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 4271562
2-benzylsulfanyl-6-(4-bromophenyl)-4-phenylpyridine-3-carbonitrile
CID 3125938
2-benzylsulfanyl-6-(4-butoxyphenyl)-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 3446927
2-[(2,4-dichlorophenyl)methylsulfanyl]-6-(4-ethoxyphenyl)-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 4301963

Frequently Asked Questions

What is the IUPAC name of 6-(4-bromophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-4-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 6-(4-bromophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-4-(trifluoromethyl)pyridine-3-carbonitrile (CID 4582441) is 6-(4-bromophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-4-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 6-(4-bromophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-4-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 6-(4-bromophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-4-(trifluoromethyl)pyridine-3-carbonitrile is N#Cc1c(C(F)(F)F)cc(-c2ccc(Br)cc2)nc1SCc1ccc(Cl)cc1.
What is the InChIKey of 6-(4-bromophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-4-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is KBZMDNQFYKCTPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11BrClF3N2S/c21-14-5-3-13(4-6-14)18-9-17(20(23,24)25)16(10-26)19(27-18)28-11-12-1-7-15(22)8-2-12/h1-9H,11H2.
What are the key properties of 6-(4-bromophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-4-(trifluoromethyl)pyridine-3-carbonitrile?
6-(4-bromophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-4-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 483.74 g/mol, XLogP of 7.35, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-bromophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-4-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 4582441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).