ethyl 8-fluoro-2-(trifluoromethyl)quinoline-3-carboxylate

C13H9F4NO2 — CID 169224649

IUPACethyl 8-fluoro-2-(trifluoromethyl)quinoline-3-carboxylate
SMILESCCOC(=O)c1cc2cccc(F)c2nc1C(F)(F)F
InChIInChI=1S/C13H9F4NO2/c1-2-20-12(19)8-6-7-4-3-5-9(14)10(7)18-11(8)13(15,16)17/h3-6H,2H2,1H3
InChIKeyBIDJVGNOPZGOQQ-UHFFFAOYSA-N
MW287.21 g/mol
LogP3.57
Rot. Bonds2

About ethyl 8-fluoro-2-(trifluoromethyl)quinoline-3-carboxylate

ethyl 8-fluoro-2-(trifluoromethyl)quinoline-3-carboxylate (PubChem CID 169224649) has the molecular formula C13H9F4NO2 and a molecular weight of 287.21 g/mol. Its IUPAC name is ethyl 8-fluoro-2-(trifluoromethyl)quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 8-fluoro-2-(trifluoromethyl)quinoline-3-carboxylate
PubChem CID169224649
Molecular FormulaC13H9F4NO2
Molecular Weight287.21 g/mol
Exact Mass287.06
IUPAC Nameethyl 8-fluoro-2-(trifluoromethyl)quinoline-3-carboxylate
SMILESCCOC(=O)c1cc2cccc(F)c2nc1C(F)(F)F
InChIInChI=1S/C13H9F4NO2/c1-2-20-12(19)8-6-7-4-3-5-9(14)10(7)18-11(8)13(15,16)17/h3-6H,2H2,1H3
InChIKeyBIDJVGNOPZGOQQ-UHFFFAOYSA-N
XLogP3.57
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.21
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 8-fluoro-2-methylquinoline-3-carboxylate
CID 86767447
ethyl 2-(trifluoromethyl)-1,8-naphthyridine-3-carboxylate
CID 2782648
ethyl 8-phenyl-2-(trifluoromethyl)-1,7-naphthyridine-3-carboxylate
CID 68787542
ethyl 7-fluoro-2-(trifluoromethyl)quinoline-3-carboxylate
CID 169224642
ethyl 7-methylsulfanyl-2-(trifluoromethyl)-1,8-naphthyridine-3-carboxylate
CID 66601976
ethyl 5-chloro-2-(trifluoromethyl)quinoline-3-carboxylate
CID 169224634
ethyl 8-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]quinoline-3-carboxylate
CID 67124202
ethyl 8-fluoroquinoline-3-carboxylate
CID 15525332
ethyl 6-fluoro-5-(trifluoromethoxy)-2-(trifluoromethyl)pyridine-3-carboxylate
CID 134680125
ethyl 6-amino-5-iodo-2-(trifluoromethyl)pyridine-3-carboxylate
CID 118275238
ethyl 7-(methoxymethyl)-2-(trifluoromethyl)-1,8-naphthyridine-3-carboxylate
CID 66601804
ethyl 6-fluoro-7-(2-methylpropyl)-2-(trifluoromethyl)-1,8-naphthyridine-3-carboxylate
CID 66602348

Frequently Asked Questions

What is the IUPAC name of ethyl 8-fluoro-2-(trifluoromethyl)quinoline-3-carboxylate?
The IUPAC name of ethyl 8-fluoro-2-(trifluoromethyl)quinoline-3-carboxylate (CID 169224649) is ethyl 8-fluoro-2-(trifluoromethyl)quinoline-3-carboxylate.
What is the SMILES notation for ethyl 8-fluoro-2-(trifluoromethyl)quinoline-3-carboxylate?
The canonical SMILES for ethyl 8-fluoro-2-(trifluoromethyl)quinoline-3-carboxylate is CCOC(=O)c1cc2cccc(F)c2nc1C(F)(F)F.
What is the InChIKey of ethyl 8-fluoro-2-(trifluoromethyl)quinoline-3-carboxylate?
The InChIKey is BIDJVGNOPZGOQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F4NO2/c1-2-20-12(19)8-6-7-4-3-5-9(14)10(7)18-11(8)13(15,16)17/h3-6H,2H2,1H3.
What are the key properties of ethyl 8-fluoro-2-(trifluoromethyl)quinoline-3-carboxylate?
ethyl 8-fluoro-2-(trifluoromethyl)quinoline-3-carboxylate has a molecular weight of 287.21 g/mol, XLogP of 3.57, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-fluoro-2-(trifluoromethyl)quinoline-3-carboxylate is sourced from PubChem (CID 169224649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).