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

C16H10BrF3N2OS — CID 1034975

IUPAC2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCc1cc(C(F)(F)F)c(C#N)c(SCC(=O)c2ccc(Br)cc2)n1
InChIInChI=1S/C16H10BrF3N2OS/c1-9-6-13(16(18,19)20)12(7-21)15(22-9)24-8-14(23)10-2-4-11(17)5-3-10/h2-6H,8H2,1H3
InChIKeyHBTXGOGAPPVOGE-UHFFFAOYSA-N
MW415.23 g/mol
LogP5.02
Rot. Bonds4

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

2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile (PubChem CID 1034975) has the molecular formula C16H10BrF3N2OS and a molecular weight of 415.23 g/mol. Its IUPAC name is 2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile
PubChem CID1034975
Molecular FormulaC16H10BrF3N2OS
Molecular Weight415.23 g/mol
Exact Mass413.96
IUPAC Name2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile
SMILESCc1cc(C(F)(F)F)c(C#N)c(SCC(=O)c2ccc(Br)cc2)n1
InChIInChI=1S/C16H10BrF3N2OS/c1-9-6-13(16(18,19)20)12(7-21)15(22-9)24-8-14(23)10-2-4-11(17)5-3-10/h2-6H,8H2,1H3
InChIKeyHBTXGOGAPPVOGE-UHFFFAOYSA-N
XLogP5.02
TPSA53.75 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.23
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

6-Methyl-2-((2-oxo-2-phenylethyl)sulfanyl)-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 569520
2-{[2-(4-Methylphenyl)-2-oxoethyl]sulfanyl}-6-phenylpyridine-3-carbonitrile
CID 690226
2-{[2-(4-Bromophenyl)-2-oxoethyl]sulfanyl}-4-methylpyridine-3-carbonitrile
CID 854216
2-({5-[2-(4-bromophenyl)-2-oxoethyl]-3-cyano-4,6-dimethyl-2-pyridinyl}sulfanyl)-N-(2,6-dimethylphenyl)acetamide
CID 1803030
4,6-Dimethyl-2-[(2-oxo-2-phenylethyl)sulfanyl]pyridine-3-carbonitrile
CID 570011
2-[(2-Oxo-2-phenylethyl)thio]-6-(2-thienyl)-4-(trifluoromethyl)-3-pyridinecarbonitrile
CID 1240389
6-Methyl-2-{[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl}-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 4202332
2-{[6-(4-Bromophenyl)-3-cyano-4-(trifluoromethyl)-2-pyridinyl]sulfanyl}-2-phenylacetic acid
CID 2961891
2-({5-[2-(4-bromophenyl)-2-oxoethyl]-3-cyano-4,6-dimethyl-2-pyridinyl}sulfanyl)-N-(4-fluorophenyl)acetamide
CID 1025062
2-({5-[2-(4-bromophenyl)-2-oxoethyl]-3-cyano-4,6-dimethyl-2-pyridinyl}sulfanyl)-N-(2,3-dimethylphenyl)acetamide
CID 1803037
2-[(E)-3-oxo-3-phenylprop-1-enyl]sulfanyl-6-thiophen-2-yl-4-(trifluoromethyl)pyridine-3-carbonitrile
CID 5716606
N-(4-acetylphenyl)-4-{[3-cyano-6-methyl-4-(trifluoromethyl)pyridin-2-yl]sulfanyl}butanamide
CID 16418164

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile?
The IUPAC name of 2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile (CID 1034975) is 2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile.
What is the SMILES notation for 2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile?
The canonical SMILES for 2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile is Cc1cc(C(F)(F)F)c(C#N)c(SCC(=O)c2ccc(Br)cc2)n1.
What is the InChIKey of 2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile?
The InChIKey is HBTXGOGAPPVOGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10BrF3N2OS/c1-9-6-13(16(18,19)20)12(7-21)15(22-9)24-8-14(23)10-2-4-11(17)5-3-10/h2-6H,8H2,1H3.
What are the key properties of 2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile?
2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile has a molecular weight of 415.23 g/mol, XLogP of 5.02, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 1034975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).