ethyl 1-[8-fluoro-2-(trifluoromethyl)quinolin-1-ium-4-yl]piperidine-4-carboxylate

C18H19F4N2O2+ — CID 7211751

IUPACethyl 1-[8-fluoro-2-(trifluoromethyl)quinolin-1-ium-4-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2cc(C(F)(F)F)[nH+]c3c(F)cccc23)CC1
InChIInChI=1S/C18H18F4N2O2/c1-2-26-17(25)11-6-8-24(9-7-11)14-10-15(18(20,21)22)23-16-12(14)4-3-5-13(16)19/h3-5,10-11H,2,6-9H2,1H3/p+1
InChIKeyQTUUMLMKFQNLHY-UHFFFAOYSA-O
MW371.35 g/mol
LogP3.59
Rot. Bonds3

About ethyl 1-[8-fluoro-2-(trifluoromethyl)quinolin-1-ium-4-yl]piperidine-4-carboxylate

ethyl 1-[8-fluoro-2-(trifluoromethyl)quinolin-1-ium-4-yl]piperidine-4-carboxylate (PubChem CID 7211751) has the molecular formula C18H19F4N2O2+ and a molecular weight of 371.35 g/mol. Its IUPAC name is ethyl 1-[8-fluoro-2-(trifluoromethyl)quinolin-1-ium-4-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[8-fluoro-2-(trifluoromethyl)quinolin-1-ium-4-yl]piperidine-4-carboxylate
PubChem CID7211751
Molecular FormulaC18H19F4N2O2+
Molecular Weight371.35 g/mol
Exact Mass371.14
IUPAC Nameethyl 1-[8-fluoro-2-(trifluoromethyl)quinolin-1-ium-4-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2cc(C(F)(F)F)[nH+]c3c(F)cccc23)CC1
InChIInChI=1S/C18H18F4N2O2/c1-2-26-17(25)11-6-8-24(9-7-11)14-10-15(18(20,21)22)23-16-12(14)4-3-5-13(16)19/h3-5,10-11H,2,6-9H2,1H3/p+1
InChIKeyQTUUMLMKFQNLHY-UHFFFAOYSA-O
XLogP3.59
TPSA43.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.35
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 169354870
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ethyl 1-[2-methoxy-5-(trifluoromethyl)phenyl]piperidine-4-carboxylate
CID 130187320
ethyl 1-[(2,6-difluorophenyl)methyl]piperidine-4-carboxylate
CID 115879637
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CID 118550890
ethyl 1-(2-amino-3-fluorobenzoyl)piperidine-4-carboxylate
CID 80503441
ethyl 1-[2-fluoro-3-(trifluoromethyl)benzoyl]piperidine-4-carboxylate
CID 91730817
ethyl 1-(3-aminophenyl)piperidine-4-carboxylate
CID 22060555
ethyl 1-[2-[4-(trifluoromethyl)phenoxy]phenyl]piperidine-4-carboxylate
CID 172543076
4-(4-ethoxycarbonylpiperidin-1-yl)-3-[(2-fluorobenzoyl)amino]benzoic acid
CID 53052912
ethyl 1-[3-(trifluoromethylsulfonyloxy)-2-trimethylsilylphenyl]piperidine-4-carboxylate
CID 134957184

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[8-fluoro-2-(trifluoromethyl)quinolin-1-ium-4-yl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[8-fluoro-2-(trifluoromethyl)quinolin-1-ium-4-yl]piperidine-4-carboxylate (CID 7211751) is ethyl 1-[8-fluoro-2-(trifluoromethyl)quinolin-1-ium-4-yl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[8-fluoro-2-(trifluoromethyl)quinolin-1-ium-4-yl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[8-fluoro-2-(trifluoromethyl)quinolin-1-ium-4-yl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2cc(C(F)(F)F)[nH+]c3c(F)cccc23)CC1.
What is the InChIKey of ethyl 1-[8-fluoro-2-(trifluoromethyl)quinolin-1-ium-4-yl]piperidine-4-carboxylate?
The InChIKey is QTUUMLMKFQNLHY-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H18F4N2O2/c1-2-26-17(25)11-6-8-24(9-7-11)14-10-15(18(20,21)22)23-16-12(14)4-3-5-13(16)19/h3-5,10-11H,2,6-9H2,1H3/p+1.
What are the key properties of ethyl 1-[8-fluoro-2-(trifluoromethyl)quinolin-1-ium-4-yl]piperidine-4-carboxylate?
ethyl 1-[8-fluoro-2-(trifluoromethyl)quinolin-1-ium-4-yl]piperidine-4-carboxylate has a molecular weight of 371.35 g/mol, XLogP of 3.59, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[8-fluoro-2-(trifluoromethyl)quinolin-1-ium-4-yl]piperidine-4-carboxylate is sourced from PubChem (CID 7211751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).