ethyl 4-[8-chloro-2-(trifluoromethyl)quinolin-4-yl]piperazine-1-carboxylate

C17H17ClF3N3O2 — CID 2823489

IUPACethyl 4-[8-chloro-2-(trifluoromethyl)quinolin-4-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2cc(C(F)(F)F)nc3c(Cl)cccc23)CC1
InChIInChI=1S/C17H17ClF3N3O2/c1-2-26-16(25)24-8-6-23(7-9-24)13-10-14(17(19,20)21)22-15-11(13)4-3-5-12(15)18/h3-5,10H,2,6-9H2,1H3
InChIKeyKDGBVXUCGUQCQF-UHFFFAOYSA-N
MW387.79 g/mol
LogP4.19
Rot. Bonds2

About ethyl 4-[8-chloro-2-(trifluoromethyl)quinolin-4-yl]piperazine-1-carboxylate

ethyl 4-[8-chloro-2-(trifluoromethyl)quinolin-4-yl]piperazine-1-carboxylate (PubChem CID 2823489) has the molecular formula C17H17ClF3N3O2 and a molecular weight of 387.79 g/mol. Its IUPAC name is ethyl 4-[8-chloro-2-(trifluoromethyl)quinolin-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[8-chloro-2-(trifluoromethyl)quinolin-4-yl]piperazine-1-carboxylate
PubChem CID2823489
Molecular FormulaC17H17ClF3N3O2
Molecular Weight387.79 g/mol
Exact Mass387.10
IUPAC Nameethyl 4-[8-chloro-2-(trifluoromethyl)quinolin-4-yl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(c2cc(C(F)(F)F)nc3c(Cl)cccc23)CC1
InChIInChI=1S/C17H17ClF3N3O2/c1-2-26-16(25)24-8-6-23(7-9-24)13-10-14(17(19,20)21)22-15-11(13)4-3-5-12(15)18/h3-5,10H,2,6-9H2,1H3
InChIKeyKDGBVXUCGUQCQF-UHFFFAOYSA-N
XLogP4.19
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.79
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[8-chloro-2-(trifluoromethyl)quinolin-4-yl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[8-chloro-2-(trifluoromethyl)quinolin-4-yl]piperazine-1-carboxylate (CID 2823489) is ethyl 4-[8-chloro-2-(trifluoromethyl)quinolin-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[8-chloro-2-(trifluoromethyl)quinolin-4-yl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[8-chloro-2-(trifluoromethyl)quinolin-4-yl]piperazine-1-carboxylate is CCOC(=O)N1CCN(c2cc(C(F)(F)F)nc3c(Cl)cccc23)CC1.
What is the InChIKey of ethyl 4-[8-chloro-2-(trifluoromethyl)quinolin-4-yl]piperazine-1-carboxylate?
The InChIKey is KDGBVXUCGUQCQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClF3N3O2/c1-2-26-16(25)24-8-6-23(7-9-24)13-10-14(17(19,20)21)22-15-11(13)4-3-5-12(15)18/h3-5,10H,2,6-9H2,1H3.
What are the key properties of ethyl 4-[8-chloro-2-(trifluoromethyl)quinolin-4-yl]piperazine-1-carboxylate?
ethyl 4-[8-chloro-2-(trifluoromethyl)quinolin-4-yl]piperazine-1-carboxylate has a molecular weight of 387.79 g/mol, XLogP of 4.19, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[8-chloro-2-(trifluoromethyl)quinolin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 2823489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).