8-(2,2,2-trifluoroethoxy)quinoline;8-(2,2,2-trifluoroethoxy)quinolin-1-ium;perchlorate

C22H17ClF6N2O6 — CID 139081043

IUPAC8-(2,2,2-trifluoroethoxy)quinoline;8-(2,2,2-trifluoroethoxy)quinolin-1-ium;perchlorate
SMILESFC(F)(F)COc1cccc2ccc[nH+]c12.FC(F)(F)COc1cccc2cccnc12.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/2C11H8F3NO.ClHO4/c2*12-11(13,14)7-16-9-5-1-3-8-4-2-6-15-10(8)9;2-1(3,4)5/h2*1-6H,7H2;(H,2,3,4,5)
InChIKeyVOSPFOFIPYNSGF-UHFFFAOYSA-N
MW554.83 g/mol
LogP1.01
Rot. Bonds4

About 8-(2,2,2-trifluoroethoxy)quinoline;8-(2,2,2-trifluoroethoxy)quinolin-1-ium;perchlorate

8-(2,2,2-trifluoroethoxy)quinoline;8-(2,2,2-trifluoroethoxy)quinolin-1-ium;perchlorate (PubChem CID 139081043) has the molecular formula C22H17ClF6N2O6 and a molecular weight of 554.83 g/mol. Its IUPAC name is 8-(2,2,2-trifluoroethoxy)quinoline;8-(2,2,2-trifluoroethoxy)quinolin-1-ium;perchlorate.

Molecular Properties

Compound Name8-(2,2,2-trifluoroethoxy)quinoline;8-(2,2,2-trifluoroethoxy)quinolin-1-ium;perchlorate
PubChem CID139081043
Molecular FormulaC22H17ClF6N2O6
Molecular Weight554.83 g/mol
Exact Mass554.07
IUPAC Name8-(2,2,2-trifluoroethoxy)quinoline;8-(2,2,2-trifluoroethoxy)quinolin-1-ium;perchlorate
SMILESFC(F)(F)COc1cccc2ccc[nH+]c12.FC(F)(F)COc1cccc2cccnc12.[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/2C11H8F3NO.ClHO4/c2*12-11(13,14)7-16-9-5-1-3-8-4-2-6-15-10(8)9;2-1(3,4)5/h2*1-6H,7H2;(H,2,3,4,5)
InChIKeyVOSPFOFIPYNSGF-UHFFFAOYSA-N
XLogP1.01
TPSA137.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.83
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 8-(2,2,2-trifluoroethoxy)quinoline;8-(2,2,2-trifluoroethoxy)quinolin-1-ium;perchlorate with MolForge

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Related Compounds

Khinozol
CID 8639
(1S)-2-(1H-Indol-3-YL)-1-[({5-[(E)-2-pyridin-4-ylvinyl]pyridin-3-YL}oxy)methyl]ethylamine
CID 6914613
8-Ethoxyquinoline
CID 73781
8-Methoxy-N-(2-methylphenyl)-4-quinolinamine
CID 125497
(2S)-1-(1H-indol-3-yl)-3-(5-isoquinolin-6-ylpyridin-3-yl)oxy-propan-2-amine
CID 6914611
3-[(2R)-2-amino-3-({5-[(E)-2-(pyridin-4-yl)ethenyl]pyridin-3-yl}oxy)propyl]-1H-indole
CID 10150362
3-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-6-(pyridin-4-yl)quinoline
CID 10150682
6-{5-[(2R)-2-amino-3-(1H-indol-3-yl)propoxy]pyridin-3-yl}isoquinoline
CID 10194205
3-[(2S)-2-amino-3-{[5-(pyridin-4-yl)pyridin-3-yl]oxy}propyl]-1H-indole
CID 20744784
6-{5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-2-ethenylpyridin-3-yl}isoquinoline
CID 23647571
6-{5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-4-methylpyridin-3-yl}isoquinoline
CID 23647575
6-{5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]pyridin-3-yl}-3-ethylisoquinoline
CID 23647583

Frequently Asked Questions

What is the IUPAC name of 8-(2,2,2-trifluoroethoxy)quinoline;8-(2,2,2-trifluoroethoxy)quinolin-1-ium;perchlorate?
The IUPAC name of 8-(2,2,2-trifluoroethoxy)quinoline;8-(2,2,2-trifluoroethoxy)quinolin-1-ium;perchlorate (CID 139081043) is 8-(2,2,2-trifluoroethoxy)quinoline;8-(2,2,2-trifluoroethoxy)quinolin-1-ium;perchlorate.
What is the SMILES notation for 8-(2,2,2-trifluoroethoxy)quinoline;8-(2,2,2-trifluoroethoxy)quinolin-1-ium;perchlorate?
The canonical SMILES for 8-(2,2,2-trifluoroethoxy)quinoline;8-(2,2,2-trifluoroethoxy)quinolin-1-ium;perchlorate is FC(F)(F)COc1cccc2ccc[nH+]c12.FC(F)(F)COc1cccc2cccnc12.[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of 8-(2,2,2-trifluoroethoxy)quinoline;8-(2,2,2-trifluoroethoxy)quinolin-1-ium;perchlorate?
The InChIKey is VOSPFOFIPYNSGF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H8F3NO.ClHO4/c2*12-11(13,14)7-16-9-5-1-3-8-4-2-6-15-10(8)9;2-1(3,4)5/h2*1-6H,7H2;(H,2,3,4,5).
What are the key properties of 8-(2,2,2-trifluoroethoxy)quinoline;8-(2,2,2-trifluoroethoxy)quinolin-1-ium;perchlorate?
8-(2,2,2-trifluoroethoxy)quinoline;8-(2,2,2-trifluoroethoxy)quinolin-1-ium;perchlorate has a molecular weight of 554.83 g/mol, XLogP of 1.01, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,2,2-trifluoroethoxy)quinoline;8-(2,2,2-trifluoroethoxy)quinolin-1-ium;perchlorate is sourced from PubChem (CID 139081043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).