ethyl 6-bromo-4-(methylamino)-7-(trifluoromethyl)quinoline-3-carboxylate

C14H12BrF3N2O2 — CID 150234989

IUPACethyl 6-bromo-4-(methylamino)-7-(trifluoromethyl)quinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2cc(C(F)(F)F)c(Br)cc2c1NC
InChIInChI=1S/C14H12BrF3N2O2/c1-3-22-13(21)8-6-20-11-5-9(14(16,17)18)10(15)4-7(11)12(8)19-2/h4-6H,3H2,1-2H3,(H,19,20)
InChIKeyFWHRBNWPIAPIDV-UHFFFAOYSA-N
MW377.16 g/mol
LogP4.23
Rot. Bonds3

About ethyl 6-bromo-4-(methylamino)-7-(trifluoromethyl)quinoline-3-carboxylate

ethyl 6-bromo-4-(methylamino)-7-(trifluoromethyl)quinoline-3-carboxylate (PubChem CID 150234989) has the molecular formula C14H12BrF3N2O2 and a molecular weight of 377.16 g/mol. Its IUPAC name is ethyl 6-bromo-4-(methylamino)-7-(trifluoromethyl)quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-bromo-4-(methylamino)-7-(trifluoromethyl)quinoline-3-carboxylate
PubChem CID150234989
Molecular FormulaC14H12BrF3N2O2
Molecular Weight377.16 g/mol
Exact Mass376.00
IUPAC Nameethyl 6-bromo-4-(methylamino)-7-(trifluoromethyl)quinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2cc(C(F)(F)F)c(Br)cc2c1NC
InChIInChI=1S/C14H12BrF3N2O2/c1-3-22-13(21)8-6-20-11-5-9(14(16,17)18)10(15)4-7(11)12(8)19-2/h4-6H,3H2,1-2H3,(H,19,20)
InChIKeyFWHRBNWPIAPIDV-UHFFFAOYSA-N
XLogP4.23
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.16
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 6-bromo-4-(cyclopropylamino)-7-(trifluoromethyl)quinoline-3-carboxylate
CID 151614277
3-O-ethyl 7-O-methyl 4-(methylamino)quinoline-3,7-dicarboxylate
CID 46397906
ethyl 7-chloro-6-methoxy-4-(methylamino)quinoline-3-carboxylate
CID 54773034
ethyl 6-methoxy-4-(methylamino)quinoline-3-carboxylate
CID 46397911
ethyl 4,6-dichloro-7-(trifluoromethyl)quinoline-3-carboxylate
CID 66487307
ethyl 6-bromo-5,7-dimethyl-4-(methylamino)quinoline-3-carboxylate
CID 107578642
ethyl 6-amino-4-(trifluoromethyl)pyridine-3-carboxylate
CID 53404700
ethyl 6-(difluoromethyl)-4-(trifluoromethyl)pyridine-3-carboxylate
CID 134658831
ethyl 5,6,8-trifluoro-4-(methylamino)quinoline-3-carboxylate
CID 62809200
ethyl 6-bromo-4-[[(2S)-2-hydroxypropyl]amino]quinoline-3-carboxylate
CID 992369
ethyl 6-bromo-7-methoxy-4-[(4-methoxyphenyl)methylamino]quinoline-3-carboxylate
CID 151694094
ethyl 8-methoxy-6-methyl-4-(methylamino)quinoline-3-carboxylate
CID 54773049

Frequently Asked Questions

What is the IUPAC name of ethyl 6-bromo-4-(methylamino)-7-(trifluoromethyl)quinoline-3-carboxylate?
The IUPAC name of ethyl 6-bromo-4-(methylamino)-7-(trifluoromethyl)quinoline-3-carboxylate (CID 150234989) is ethyl 6-bromo-4-(methylamino)-7-(trifluoromethyl)quinoline-3-carboxylate.
What is the SMILES notation for ethyl 6-bromo-4-(methylamino)-7-(trifluoromethyl)quinoline-3-carboxylate?
The canonical SMILES for ethyl 6-bromo-4-(methylamino)-7-(trifluoromethyl)quinoline-3-carboxylate is CCOC(=O)c1cnc2cc(C(F)(F)F)c(Br)cc2c1NC.
What is the InChIKey of ethyl 6-bromo-4-(methylamino)-7-(trifluoromethyl)quinoline-3-carboxylate?
The InChIKey is FWHRBNWPIAPIDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrF3N2O2/c1-3-22-13(21)8-6-20-11-5-9(14(16,17)18)10(15)4-7(11)12(8)19-2/h4-6H,3H2,1-2H3,(H,19,20).
What are the key properties of ethyl 6-bromo-4-(methylamino)-7-(trifluoromethyl)quinoline-3-carboxylate?
ethyl 6-bromo-4-(methylamino)-7-(trifluoromethyl)quinoline-3-carboxylate has a molecular weight of 377.16 g/mol, XLogP of 4.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-bromo-4-(methylamino)-7-(trifluoromethyl)quinoline-3-carboxylate is sourced from PubChem (CID 150234989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).