methyl 7-[1-(trifluoromethoxy)ethyl]quinoline-4-carboxylate

C14H12F3NO3 — CID 170451400

IUPACmethyl 7-[1-(trifluoromethoxy)ethyl]quinoline-4-carboxylate
SMILESCOC(=O)c1ccnc2cc(C(C)OC(F)(F)F)ccc12
InChIInChI=1S/C14H12F3NO3/c1-8(21-14(15,16)17)9-3-4-10-11(13(19)20-2)5-6-18-12(10)7-9/h3-8H,1-2H3
InChIKeyZORJZUOFPHZSEF-UHFFFAOYSA-N
MW299.25 g/mol
LogP3.62
Rot. Bonds3

About methyl 7-[1-(trifluoromethoxy)ethyl]quinoline-4-carboxylate

methyl 7-[1-(trifluoromethoxy)ethyl]quinoline-4-carboxylate (PubChem CID 170451400) has the molecular formula C14H12F3NO3 and a molecular weight of 299.25 g/mol. Its IUPAC name is methyl 7-[1-(trifluoromethoxy)ethyl]quinoline-4-carboxylate.

Molecular Properties

Compound Namemethyl 7-[1-(trifluoromethoxy)ethyl]quinoline-4-carboxylate
PubChem CID170451400
Molecular FormulaC14H12F3NO3
Molecular Weight299.25 g/mol
Exact Mass299.08
IUPAC Namemethyl 7-[1-(trifluoromethoxy)ethyl]quinoline-4-carboxylate
SMILESCOC(=O)c1ccnc2cc(C(C)OC(F)(F)F)ccc12
InChIInChI=1S/C14H12F3NO3/c1-8(21-14(15,16)17)9-3-4-10-11(13(19)20-2)5-6-18-12(10)7-9/h3-8H,1-2H3
InChIKeyZORJZUOFPHZSEF-UHFFFAOYSA-N
XLogP3.62
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.25
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 7-[1-(trifluoromethoxy)ethyl]quinoline-4-carboxylate?
The IUPAC name of methyl 7-[1-(trifluoromethoxy)ethyl]quinoline-4-carboxylate (CID 170451400) is methyl 7-[1-(trifluoromethoxy)ethyl]quinoline-4-carboxylate.
What is the SMILES notation for methyl 7-[1-(trifluoromethoxy)ethyl]quinoline-4-carboxylate?
The canonical SMILES for methyl 7-[1-(trifluoromethoxy)ethyl]quinoline-4-carboxylate is COC(=O)c1ccnc2cc(C(C)OC(F)(F)F)ccc12.
What is the InChIKey of methyl 7-[1-(trifluoromethoxy)ethyl]quinoline-4-carboxylate?
The InChIKey is ZORJZUOFPHZSEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3NO3/c1-8(21-14(15,16)17)9-3-4-10-11(13(19)20-2)5-6-18-12(10)7-9/h3-8H,1-2H3.
What are the key properties of methyl 7-[1-(trifluoromethoxy)ethyl]quinoline-4-carboxylate?
methyl 7-[1-(trifluoromethoxy)ethyl]quinoline-4-carboxylate has a molecular weight of 299.25 g/mol, XLogP of 3.62, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-[1-(trifluoromethoxy)ethyl]quinoline-4-carboxylate is sourced from PubChem (CID 170451400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).