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

C18H19F3N2O2 — CID 2823163

IUPACethyl 1-[2-(trifluoromethyl)quinolin-4-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2cc(C(F)(F)F)nc3ccccc23)CC1
InChIInChI=1S/C18H19F3N2O2/c1-2-25-17(24)12-7-9-23(10-8-12)15-11-16(18(19,20)21)22-14-6-4-3-5-13(14)15/h3-6,11-12H,2,7-10H2,1H3
InChIKeyKAASCISYQKVMDI-UHFFFAOYSA-N
MW352.36 g/mol
LogP4.03
Rot. Bonds3

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

ethyl 1-[2-(trifluoromethyl)quinolin-4-yl]piperidine-4-carboxylate (PubChem CID 2823163) has the molecular formula C18H19F3N2O2 and a molecular weight of 352.36 g/mol. Its IUPAC name is ethyl 1-[2-(trifluoromethyl)quinolin-4-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(trifluoromethyl)quinolin-4-yl]piperidine-4-carboxylate
PubChem CID2823163
Molecular FormulaC18H19F3N2O2
Molecular Weight352.36 g/mol
Exact Mass352.14
IUPAC Nameethyl 1-[2-(trifluoromethyl)quinolin-4-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2cc(C(F)(F)F)nc3ccccc23)CC1
InChIInChI=1S/C18H19F3N2O2/c1-2-25-17(24)12-7-9-23(10-8-12)15-11-16(18(19,20)21)22-14-6-4-3-5-13(14)15/h3-6,11-12H,2,7-10H2,1H3
InChIKeyKAASCISYQKVMDI-UHFFFAOYSA-N
XLogP4.03
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.36
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(trifluoromethyl)quinolin-4-yl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-(trifluoromethyl)quinolin-4-yl]piperidine-4-carboxylate (CID 2823163) is ethyl 1-[2-(trifluoromethyl)quinolin-4-yl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-(trifluoromethyl)quinolin-4-yl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-(trifluoromethyl)quinolin-4-yl]piperidine-4-carboxylate is CCOC(=O)C1CCN(c2cc(C(F)(F)F)nc3ccccc23)CC1.
What is the InChIKey of ethyl 1-[2-(trifluoromethyl)quinolin-4-yl]piperidine-4-carboxylate?
The InChIKey is KAASCISYQKVMDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F3N2O2/c1-2-25-17(24)12-7-9-23(10-8-12)15-11-16(18(19,20)21)22-14-6-4-3-5-13(14)15/h3-6,11-12H,2,7-10H2,1H3.
What are the key properties of ethyl 1-[2-(trifluoromethyl)quinolin-4-yl]piperidine-4-carboxylate?
ethyl 1-[2-(trifluoromethyl)quinolin-4-yl]piperidine-4-carboxylate has a molecular weight of 352.36 g/mol, XLogP of 4.03, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(trifluoromethyl)quinolin-4-yl]piperidine-4-carboxylate is sourced from PubChem (CID 2823163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).