4-[6-(benzimidazol-1-yl)hexylsulfanyl]-7-(trifluoromethyl)quinoline

C23H22F3N3S — CID 137440783

IUPAC4-[6-(benzimidazol-1-yl)hexylsulfanyl]-7-(trifluoromethyl)quinoline
SMILESFC(F)(F)c1ccc2c(SCCCCCCn3cnc4ccccc43)ccnc2c1
InChIInChI=1S/C23H22F3N3S/c24-23(25,26)17-9-10-18-20(15-17)27-12-11-22(18)30-14-6-2-1-5-13-29-16-28-19-7-3-4-8-21(19)29/h3-4,7-12,15-16H,1-2,5-6,13-14H2
InChIKeyVOKANAFGUBIUQR-UHFFFAOYSA-N
MW429.51 g/mol
LogP6.96
Rot. Bonds8

About 4-[6-(benzimidazol-1-yl)hexylsulfanyl]-7-(trifluoromethyl)quinoline

4-[6-(benzimidazol-1-yl)hexylsulfanyl]-7-(trifluoromethyl)quinoline (PubChem CID 137440783) has the molecular formula C23H22F3N3S and a molecular weight of 429.51 g/mol. Its IUPAC name is 4-[6-(benzimidazol-1-yl)hexylsulfanyl]-7-(trifluoromethyl)quinoline.

Molecular Properties

Compound Name4-[6-(benzimidazol-1-yl)hexylsulfanyl]-7-(trifluoromethyl)quinoline
PubChem CID137440783
Molecular FormulaC23H22F3N3S
Molecular Weight429.51 g/mol
Exact Mass429.15
IUPAC Name4-[6-(benzimidazol-1-yl)hexylsulfanyl]-7-(trifluoromethyl)quinoline
SMILESFC(F)(F)c1ccc2c(SCCCCCCn3cnc4ccccc43)ccnc2c1
InChIInChI=1S/C23H22F3N3S/c24-23(25,26)17-9-10-18-20(15-17)27-12-11-22(18)30-14-6-2-1-5-13-29-16-28-19-7-3-4-8-21(19)29/h3-4,7-12,15-16H,1-2,5-6,13-14H2
InChIKeyVOKANAFGUBIUQR-UHFFFAOYSA-N
XLogP6.96
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.51
LogP ≤ 56.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

10-Phenyl-7,8-dihydroimidazo[1,2-a][1,10]phenanthroline
CID 4414550
4-[5-(4-Fluorophenyl)-3-(3-methylsulfanylphenyl)imidazol-4-yl]pyridine
CID 10546528
4-[5-(4-Fluorophenyl)-3-(2-methylsulfanylphenyl)imidazol-4-yl]pyridine
CID 10546529
4-[3-[3-(Benzenesulfinyl)propyl]-5-(4-fluorophenyl)imidazol-4-yl]pyridine
CID 10644982
4-[5-(4-Fluorophenyl)-3-(3-phenylsulfanylpropyl)imidazol-4-yl]pyridine
CID 10668078
3-[1-(4-Methanesulfonyl-phenyl)-4-trifluoromethyl-1H-imidazol-2-yl]-quinoline
CID 10693269
4-(4-Methylpyridin-3-yl)-1-(2,2,2-trifluoroethyl)benzimidazole
CID 56949328
4-(1,3-Diazatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-2-ylmethylsulfanyl)aniline
CID 295991
4-(Imidazo[1,2-a]pyrimidin-2-ylmethylsulfanyl)quinazoline
CID 2997679
3-(3,4-Dimethylphenyl)-2-thiophen-2-yl-4,5-dihydroimidazo[1,2-a]quinolin-10-ium bromide
CID 16196165
3-Phenyl-2-thiophen-2-yl-4,5-dihydroimidazo[1,2-a]quinolin-10-ium bromide
CID 16196247
6-[(8-Fluoro-6-thiophen-3-ylimidazo[1,2-a]pyridin-3-yl)methyl]quinoline
CID 122179433

Frequently Asked Questions

What is the IUPAC name of 4-[6-(benzimidazol-1-yl)hexylsulfanyl]-7-(trifluoromethyl)quinoline?
The IUPAC name of 4-[6-(benzimidazol-1-yl)hexylsulfanyl]-7-(trifluoromethyl)quinoline (CID 137440783) is 4-[6-(benzimidazol-1-yl)hexylsulfanyl]-7-(trifluoromethyl)quinoline.
What is the SMILES notation for 4-[6-(benzimidazol-1-yl)hexylsulfanyl]-7-(trifluoromethyl)quinoline?
The canonical SMILES for 4-[6-(benzimidazol-1-yl)hexylsulfanyl]-7-(trifluoromethyl)quinoline is FC(F)(F)c1ccc2c(SCCCCCCn3cnc4ccccc43)ccnc2c1.
What is the InChIKey of 4-[6-(benzimidazol-1-yl)hexylsulfanyl]-7-(trifluoromethyl)quinoline?
The InChIKey is VOKANAFGUBIUQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F3N3S/c24-23(25,26)17-9-10-18-20(15-17)27-12-11-22(18)30-14-6-2-1-5-13-29-16-28-19-7-3-4-8-21(19)29/h3-4,7-12,15-16H,1-2,5-6,13-14H2.
What are the key properties of 4-[6-(benzimidazol-1-yl)hexylsulfanyl]-7-(trifluoromethyl)quinoline?
4-[6-(benzimidazol-1-yl)hexylsulfanyl]-7-(trifluoromethyl)quinoline has a molecular weight of 429.51 g/mol, XLogP of 6.96, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(benzimidazol-1-yl)hexylsulfanyl]-7-(trifluoromethyl)quinoline is sourced from PubChem (CID 137440783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).