3-(1-benzothiophen-2-ylmethyl)-4-phenyl-8-(trifluoromethyl)quinoline

C25H16F3NS — CID 66913785

IUPAC3-(1-benzothiophen-2-ylmethyl)-4-phenyl-8-(trifluoromethyl)quinoline
SMILESFC(F)(F)c1cccc2c(-c3ccccc3)c(Cc3cc4ccccc4s3)cnc12
InChIInChI=1S/C25H16F3NS/c26-25(27,28)21-11-6-10-20-23(16-7-2-1-3-8-16)18(15-29-24(20)21)14-19-13-17-9-4-5-12-22(17)30-19/h1-13,15H,14H2
InChIKeyUJZRTQFBFSZUEY-UHFFFAOYSA-N
MW419.47 g/mol
LogP7.73
Rot. Bonds3

About 3-(1-benzothiophen-2-ylmethyl)-4-phenyl-8-(trifluoromethyl)quinoline

3-(1-benzothiophen-2-ylmethyl)-4-phenyl-8-(trifluoromethyl)quinoline (PubChem CID 66913785) has the molecular formula C25H16F3NS and a molecular weight of 419.47 g/mol. Its IUPAC name is 3-(1-benzothiophen-2-ylmethyl)-4-phenyl-8-(trifluoromethyl)quinoline.

Molecular Properties

Compound Name3-(1-benzothiophen-2-ylmethyl)-4-phenyl-8-(trifluoromethyl)quinoline
PubChem CID66913785
Molecular FormulaC25H16F3NS
Molecular Weight419.47 g/mol
Exact Mass419.10
IUPAC Name3-(1-benzothiophen-2-ylmethyl)-4-phenyl-8-(trifluoromethyl)quinoline
SMILESFC(F)(F)c1cccc2c(-c3ccccc3)c(Cc3cc4ccccc4s3)cnc12
InChIInChI=1S/C25H16F3NS/c26-25(27,28)21-11-6-10-20-23(16-7-2-1-3-8-16)18(15-29-24(20)21)14-19-13-17-9-4-5-12-22(17)30-19/h1-13,15H,14H2
InChIKeyUJZRTQFBFSZUEY-UHFFFAOYSA-N
XLogP7.73
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.47
LogP ≤ 57.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(1-benzothiophen-2-ylmethyl)-4-phenyl-8-(trifluoromethyl)quinoline?
The IUPAC name of 3-(1-benzothiophen-2-ylmethyl)-4-phenyl-8-(trifluoromethyl)quinoline (CID 66913785) is 3-(1-benzothiophen-2-ylmethyl)-4-phenyl-8-(trifluoromethyl)quinoline.
What is the SMILES notation for 3-(1-benzothiophen-2-ylmethyl)-4-phenyl-8-(trifluoromethyl)quinoline?
The canonical SMILES for 3-(1-benzothiophen-2-ylmethyl)-4-phenyl-8-(trifluoromethyl)quinoline is FC(F)(F)c1cccc2c(-c3ccccc3)c(Cc3cc4ccccc4s3)cnc12.
What is the InChIKey of 3-(1-benzothiophen-2-ylmethyl)-4-phenyl-8-(trifluoromethyl)quinoline?
The InChIKey is UJZRTQFBFSZUEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16F3NS/c26-25(27,28)21-11-6-10-20-23(16-7-2-1-3-8-16)18(15-29-24(20)21)14-19-13-17-9-4-5-12-22(17)30-19/h1-13,15H,14H2.
What are the key properties of 3-(1-benzothiophen-2-ylmethyl)-4-phenyl-8-(trifluoromethyl)quinoline?
3-(1-benzothiophen-2-ylmethyl)-4-phenyl-8-(trifluoromethyl)quinoline has a molecular weight of 419.47 g/mol, XLogP of 7.73, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzothiophen-2-ylmethyl)-4-phenyl-8-(trifluoromethyl)quinoline is sourced from PubChem (CID 66913785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).