methyl 4-amino-1-(2-bromophenyl)-2-oxo-7-(trifluoromethyl)quinoline-3-carboxylate

C18H12BrF3N2O3 — CID 169207211

IUPACmethyl 4-amino-1-(2-bromophenyl)-2-oxo-7-(trifluoromethyl)quinoline-3-carboxylate
SMILESCOC(=O)c1c(N)c2ccc(C(F)(F)F)cc2n(-c2ccccc2Br)c1=O
InChIInChI=1S/C18H12BrF3N2O3/c1-27-17(26)14-15(23)10-7-6-9(18(20,21)22)8-13(10)24(16(14)25)12-5-3-2-4-11(12)19/h2-8H,23H2,1H3
InChIKeyPKSHSHCFPDUPSA-UHFFFAOYSA-N
MW441.20 g/mol
LogP4.14
Rot. Bonds2

About methyl 4-amino-1-(2-bromophenyl)-2-oxo-7-(trifluoromethyl)quinoline-3-carboxylate

methyl 4-amino-1-(2-bromophenyl)-2-oxo-7-(trifluoromethyl)quinoline-3-carboxylate (PubChem CID 169207211) has the molecular formula C18H12BrF3N2O3 and a molecular weight of 441.20 g/mol. Its IUPAC name is methyl 4-amino-1-(2-bromophenyl)-2-oxo-7-(trifluoromethyl)quinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-amino-1-(2-bromophenyl)-2-oxo-7-(trifluoromethyl)quinoline-3-carboxylate
PubChem CID169207211
Molecular FormulaC18H12BrF3N2O3
Molecular Weight441.20 g/mol
Exact Mass440.00
IUPAC Namemethyl 4-amino-1-(2-bromophenyl)-2-oxo-7-(trifluoromethyl)quinoline-3-carboxylate
SMILESCOC(=O)c1c(N)c2ccc(C(F)(F)F)cc2n(-c2ccccc2Br)c1=O
InChIInChI=1S/C18H12BrF3N2O3/c1-27-17(26)14-15(23)10-7-6-9(18(20,21)22)8-13(10)24(16(14)25)12-5-3-2-4-11(12)19/h2-8H,23H2,1H3
InChIKeyPKSHSHCFPDUPSA-UHFFFAOYSA-N
XLogP4.14
TPSA74.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.20
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-1-(2-bromophenyl)-2-oxo-7-(trifluoromethyl)quinoline-3-carboxylate?
The IUPAC name of methyl 4-amino-1-(2-bromophenyl)-2-oxo-7-(trifluoromethyl)quinoline-3-carboxylate (CID 169207211) is methyl 4-amino-1-(2-bromophenyl)-2-oxo-7-(trifluoromethyl)quinoline-3-carboxylate.
What is the SMILES notation for methyl 4-amino-1-(2-bromophenyl)-2-oxo-7-(trifluoromethyl)quinoline-3-carboxylate?
The canonical SMILES for methyl 4-amino-1-(2-bromophenyl)-2-oxo-7-(trifluoromethyl)quinoline-3-carboxylate is COC(=O)c1c(N)c2ccc(C(F)(F)F)cc2n(-c2ccccc2Br)c1=O.
What is the InChIKey of methyl 4-amino-1-(2-bromophenyl)-2-oxo-7-(trifluoromethyl)quinoline-3-carboxylate?
The InChIKey is PKSHSHCFPDUPSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BrF3N2O3/c1-27-17(26)14-15(23)10-7-6-9(18(20,21)22)8-13(10)24(16(14)25)12-5-3-2-4-11(12)19/h2-8H,23H2,1H3.
What are the key properties of methyl 4-amino-1-(2-bromophenyl)-2-oxo-7-(trifluoromethyl)quinoline-3-carboxylate?
methyl 4-amino-1-(2-bromophenyl)-2-oxo-7-(trifluoromethyl)quinoline-3-carboxylate has a molecular weight of 441.20 g/mol, XLogP of 4.14, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-1-(2-bromophenyl)-2-oxo-7-(trifluoromethyl)quinoline-3-carboxylate is sourced from PubChem (CID 169207211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).