[3-(trifluoromethyl)phenyl] quinoline-8-carboxylate

C17H10F3NO2 — CID 174629555

IUPAC[3-(trifluoromethyl)phenyl] quinoline-8-carboxylate
SMILESO=C(Oc1cccc(C(F)(F)F)c1)c1cccc2cccnc12
InChIInChI=1S/C17H10F3NO2/c18-17(19,20)12-6-2-7-13(10-12)23-16(22)14-8-1-4-11-5-3-9-21-15(11)14/h1-10H
InChIKeyGTTNWFKDKRBJGQ-UHFFFAOYSA-N
MW317.27 g/mol
LogP4.47
Rot. Bonds2

About [3-(trifluoromethyl)phenyl] quinoline-8-carboxylate

[3-(trifluoromethyl)phenyl] quinoline-8-carboxylate (PubChem CID 174629555) has the molecular formula C17H10F3NO2 and a molecular weight of 317.27 g/mol. Its IUPAC name is [3-(trifluoromethyl)phenyl] quinoline-8-carboxylate.

Molecular Properties

Compound Name[3-(trifluoromethyl)phenyl] quinoline-8-carboxylate
PubChem CID174629555
Molecular FormulaC17H10F3NO2
Molecular Weight317.27 g/mol
Exact Mass317.07
IUPAC Name[3-(trifluoromethyl)phenyl] quinoline-8-carboxylate
SMILESO=C(Oc1cccc(C(F)(F)F)c1)c1cccc2cccnc12
InChIInChI=1S/C17H10F3NO2/c18-17(19,20)12-6-2-7-13(10-12)23-16(22)14-8-1-4-11-5-3-9-21-15(11)14/h1-10H
InChIKeyGTTNWFKDKRBJGQ-UHFFFAOYSA-N
XLogP4.47
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.27
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

phenyl quinoline-8-carboxylate
CID 2227226
2-[2-[3-(trifluoromethyl)phenoxy]carbonylphenyl]benzoate
CID 154390042
1-[2-[3-(trifluoromethyl)phenoxy]-3-pyridinyl]ethanone
CID 170916930
[3-(trifluoromethyl)phenyl] 6-bromopyridine-2-carboxylate
CID 91350693
[3-[2-(trifluoromethyl)benzoyl]oxyphenyl] 2-(trifluoromethyl)benzoate
CID 91726272
6-(trifluoromethyl)quinoline-8-carboxylic acid
CID 129318996
[3-(trifluoromethyl)phenyl] carbamate
CID 56614861
diquinolin-8-yl benzene-1,2-dicarboxylate
CID 154085915
[3-(trifluoromethyl)phenyl] 3,5-diaminobenzoate
CID 178075073
N-quinolin-8-yl-1-[[3-(trifluoromethyl)phenoxy]methyl]pyrazole-3-carboxamide
CID 35326841
[3-(trifluoromethyl)phenyl] 5-amino-1-ethylpyrazole-4-carboxylate
CID 117213829
palladium;quinoline-8-carboxylic acid
CID 174945118

Frequently Asked Questions

What is the IUPAC name of [3-(trifluoromethyl)phenyl] quinoline-8-carboxylate?
The IUPAC name of [3-(trifluoromethyl)phenyl] quinoline-8-carboxylate (CID 174629555) is [3-(trifluoromethyl)phenyl] quinoline-8-carboxylate.
What is the SMILES notation for [3-(trifluoromethyl)phenyl] quinoline-8-carboxylate?
The canonical SMILES for [3-(trifluoromethyl)phenyl] quinoline-8-carboxylate is O=C(Oc1cccc(C(F)(F)F)c1)c1cccc2cccnc12.
What is the InChIKey of [3-(trifluoromethyl)phenyl] quinoline-8-carboxylate?
The InChIKey is GTTNWFKDKRBJGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10F3NO2/c18-17(19,20)12-6-2-7-13(10-12)23-16(22)14-8-1-4-11-5-3-9-21-15(11)14/h1-10H.
What are the key properties of [3-(trifluoromethyl)phenyl] quinoline-8-carboxylate?
[3-(trifluoromethyl)phenyl] quinoline-8-carboxylate has a molecular weight of 317.27 g/mol, XLogP of 4.47, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(trifluoromethyl)phenyl] quinoline-8-carboxylate is sourced from PubChem (CID 174629555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).