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

C16H14BrF3N2O2 — CID 151614277

IUPACethyl 6-bromo-4-(cyclopropylamino)-7-(trifluoromethyl)quinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2cc(C(F)(F)F)c(Br)cc2c1NC1CC1
InChIInChI=1S/C16H14BrF3N2O2/c1-2-24-15(23)10-7-21-13-6-11(16(18,19)20)12(17)5-9(13)14(10)22-8-3-4-8/h5-8H,2-4H2,1H3,(H,21,22)
InChIKeyQNDVAYADQGPUPL-UHFFFAOYSA-N
MW403.20 g/mol
LogP4.77
Rot. Bonds4

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

ethyl 6-bromo-4-(cyclopropylamino)-7-(trifluoromethyl)quinoline-3-carboxylate (PubChem CID 151614277) has the molecular formula C16H14BrF3N2O2 and a molecular weight of 403.20 g/mol. Its IUPAC name is ethyl 6-bromo-4-(cyclopropylamino)-7-(trifluoromethyl)quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-bromo-4-(cyclopropylamino)-7-(trifluoromethyl)quinoline-3-carboxylate
PubChem CID151614277
Molecular FormulaC16H14BrF3N2O2
Molecular Weight403.20 g/mol
Exact Mass402.02
IUPAC Nameethyl 6-bromo-4-(cyclopropylamino)-7-(trifluoromethyl)quinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2cc(C(F)(F)F)c(Br)cc2c1NC1CC1
InChIInChI=1S/C16H14BrF3N2O2/c1-2-24-15(23)10-7-21-13-6-11(16(18,19)20)12(17)5-9(13)14(10)22-8-3-4-8/h5-8H,2-4H2,1H3,(H,21,22)
InChIKeyQNDVAYADQGPUPL-UHFFFAOYSA-N
XLogP4.77
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.20
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 6-bromo-4-(methylamino)-7-(trifluoromethyl)quinoline-3-carboxylate
CID 150234989
ethyl 4-(cyclohexylamino)-6-ethoxyquinoline-3-carboxylate
CID 696570
ethyl 6-bromo-4-[(3-methoxycyclobutyl)amino]quinoline-3-carboxylate
CID 118500047
ethyl 6-bromo-4-[(3-hydroxycyclobutyl)amino]quinoline-3-carboxylate
CID 118503001
ethyl 2-(cyclopropylamino)-4-(trifluoromethyl)pyrimidine-5-carboxylate
CID 102972606
ethyl 4,6-dichloro-7-(trifluoromethyl)quinoline-3-carboxylate
CID 66487307
ethyl 4-(cyclopentylamino)-8-(trifluoromethoxy)quinoline-3-carboxylate
CID 67250210
ethyl 4-(cyclopentylamino)-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
CID 138624616
ethyl 4-[(4-methylcyclohexyl)amino]-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
CID 138624764
cyclopentanol;ethyl 4-amino-6-bromo-7-fluoroquinoline-3-carboxylate
CID 144956365
ethyl 2-(cyclopropylamino)-4-ethylpyrimidine-5-carboxylate
CID 102972850
ethyl 6-amino-4-(trifluoromethyl)pyridine-3-carboxylate
CID 53404700

Frequently Asked Questions

What is the IUPAC name of ethyl 6-bromo-4-(cyclopropylamino)-7-(trifluoromethyl)quinoline-3-carboxylate?
The IUPAC name of ethyl 6-bromo-4-(cyclopropylamino)-7-(trifluoromethyl)quinoline-3-carboxylate (CID 151614277) is ethyl 6-bromo-4-(cyclopropylamino)-7-(trifluoromethyl)quinoline-3-carboxylate.
What is the SMILES notation for ethyl 6-bromo-4-(cyclopropylamino)-7-(trifluoromethyl)quinoline-3-carboxylate?
The canonical SMILES for ethyl 6-bromo-4-(cyclopropylamino)-7-(trifluoromethyl)quinoline-3-carboxylate is CCOC(=O)c1cnc2cc(C(F)(F)F)c(Br)cc2c1NC1CC1.
What is the InChIKey of ethyl 6-bromo-4-(cyclopropylamino)-7-(trifluoromethyl)quinoline-3-carboxylate?
The InChIKey is QNDVAYADQGPUPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrF3N2O2/c1-2-24-15(23)10-7-21-13-6-11(16(18,19)20)12(17)5-9(13)14(10)22-8-3-4-8/h5-8H,2-4H2,1H3,(H,21,22).
What are the key properties of ethyl 6-bromo-4-(cyclopropylamino)-7-(trifluoromethyl)quinoline-3-carboxylate?
ethyl 6-bromo-4-(cyclopropylamino)-7-(trifluoromethyl)quinoline-3-carboxylate has a molecular weight of 403.20 g/mol, XLogP of 4.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-bromo-4-(cyclopropylamino)-7-(trifluoromethyl)quinoline-3-carboxylate is sourced from PubChem (CID 151614277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).