2,2-dimethyl-4-(2-phenylethylsulfanylmethyl)-6-[2-(trifluoromethyl)phenyl]-1H-quinoline

C27H26F3NS — CID 10253396

IUPAC2,2-dimethyl-4-(2-phenylethylsulfanylmethyl)-6-[2-(trifluoromethyl)phenyl]-1H-quinoline
SMILESCC1(C)C=C(CSCCc2ccccc2)c2cc(-c3ccccc3C(F)(F)F)ccc2N1
InChIInChI=1S/C27H26F3NS/c1-26(2)17-21(18-32-15-14-19-8-4-3-5-9-19)23-16-20(12-13-25(23)31-26)22-10-6-7-11-24(22)27(28,29)30/h3-13,16-17,31H,14-15,18H2,1-2H3
InChIKeyAVYJSDPOWYOQDB-UHFFFAOYSA-N
MW453.57 g/mol
LogP7.94
Rot. Bonds6

About 2,2-dimethyl-4-(2-phenylethylsulfanylmethyl)-6-[2-(trifluoromethyl)phenyl]-1H-quinoline

2,2-dimethyl-4-(2-phenylethylsulfanylmethyl)-6-[2-(trifluoromethyl)phenyl]-1H-quinoline (PubChem CID 10253396) has the molecular formula C27H26F3NS and a molecular weight of 453.57 g/mol. Its IUPAC name is 2,2-dimethyl-4-(2-phenylethylsulfanylmethyl)-6-[2-(trifluoromethyl)phenyl]-1H-quinoline.

Molecular Properties

Compound Name2,2-dimethyl-4-(2-phenylethylsulfanylmethyl)-6-[2-(trifluoromethyl)phenyl]-1H-quinoline
PubChem CID10253396
Molecular FormulaC27H26F3NS
Molecular Weight453.57 g/mol
Exact Mass453.17
IUPAC Name2,2-dimethyl-4-(2-phenylethylsulfanylmethyl)-6-[2-(trifluoromethyl)phenyl]-1H-quinoline
SMILESCC1(C)C=C(CSCCc2ccccc2)c2cc(-c3ccccc3C(F)(F)F)ccc2N1
InChIInChI=1S/C27H26F3NS/c1-26(2)17-21(18-32-15-14-19-8-4-3-5-9-19)23-16-20(12-13-25(23)31-26)22-10-6-7-11-24(22)27(28,29)30/h3-13,16-17,31H,14-15,18H2,1-2H3
InChIKeyAVYJSDPOWYOQDB-UHFFFAOYSA-N
XLogP7.94
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.57
LogP ≤ 57.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-(2-phenylethylsulfanylmethyl)-6-[2-(trifluoromethyl)phenyl]-1H-quinoline?
The IUPAC name of 2,2-dimethyl-4-(2-phenylethylsulfanylmethyl)-6-[2-(trifluoromethyl)phenyl]-1H-quinoline (CID 10253396) is 2,2-dimethyl-4-(2-phenylethylsulfanylmethyl)-6-[2-(trifluoromethyl)phenyl]-1H-quinoline.
What is the SMILES notation for 2,2-dimethyl-4-(2-phenylethylsulfanylmethyl)-6-[2-(trifluoromethyl)phenyl]-1H-quinoline?
The canonical SMILES for 2,2-dimethyl-4-(2-phenylethylsulfanylmethyl)-6-[2-(trifluoromethyl)phenyl]-1H-quinoline is CC1(C)C=C(CSCCc2ccccc2)c2cc(-c3ccccc3C(F)(F)F)ccc2N1.
What is the InChIKey of 2,2-dimethyl-4-(2-phenylethylsulfanylmethyl)-6-[2-(trifluoromethyl)phenyl]-1H-quinoline?
The InChIKey is AVYJSDPOWYOQDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3NS/c1-26(2)17-21(18-32-15-14-19-8-4-3-5-9-19)23-16-20(12-13-25(23)31-26)22-10-6-7-11-24(22)27(28,29)30/h3-13,16-17,31H,14-15,18H2,1-2H3.
What are the key properties of 2,2-dimethyl-4-(2-phenylethylsulfanylmethyl)-6-[2-(trifluoromethyl)phenyl]-1H-quinoline?
2,2-dimethyl-4-(2-phenylethylsulfanylmethyl)-6-[2-(trifluoromethyl)phenyl]-1H-quinoline has a molecular weight of 453.57 g/mol, XLogP of 7.94, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-(2-phenylethylsulfanylmethyl)-6-[2-(trifluoromethyl)phenyl]-1H-quinoline is sourced from PubChem (CID 10253396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).