6-bromo-N-[4-fluoro-3-(trifluoromethyl)phenyl]-3-nitroquinolin-4-amine

C16H8BrF4N3O2 — CID 141319165

IUPAC6-bromo-N-[4-fluoro-3-(trifluoromethyl)phenyl]-3-nitroquinolin-4-amine
SMILESO=[N+]([O-])c1cnc2ccc(Br)cc2c1Nc1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C16H8BrF4N3O2/c17-8-1-4-13-10(5-8)15(14(7-22-13)24(25)26)23-9-2-3-12(18)11(6-9)16(19,20)21/h1-7H,(H,22,23)
InChIKeyCQOKUHUIODGWNI-UHFFFAOYSA-N
MW430.16 g/mol
LogP5.81
Rot. Bonds3

About 6-bromo-N-[4-fluoro-3-(trifluoromethyl)phenyl]-3-nitroquinolin-4-amine

6-bromo-N-[4-fluoro-3-(trifluoromethyl)phenyl]-3-nitroquinolin-4-amine (PubChem CID 141319165) has the molecular formula C16H8BrF4N3O2 and a molecular weight of 430.16 g/mol. Its IUPAC name is 6-bromo-N-[4-fluoro-3-(trifluoromethyl)phenyl]-3-nitroquinolin-4-amine.

Molecular Properties

Compound Name6-bromo-N-[4-fluoro-3-(trifluoromethyl)phenyl]-3-nitroquinolin-4-amine
PubChem CID141319165
Molecular FormulaC16H8BrF4N3O2
Molecular Weight430.16 g/mol
Exact Mass428.97
IUPAC Name6-bromo-N-[4-fluoro-3-(trifluoromethyl)phenyl]-3-nitroquinolin-4-amine
SMILESO=[N+]([O-])c1cnc2ccc(Br)cc2c1Nc1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C16H8BrF4N3O2/c17-8-1-4-13-10(5-8)15(14(7-22-13)24(25)26)23-9-2-3-12(18)11(6-9)16(19,20)21/h1-7H,(H,22,23)
InChIKeyCQOKUHUIODGWNI-UHFFFAOYSA-N
XLogP5.81
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.16
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-[4-fluoro-3-(trifluoromethyl)phenyl]-3-nitroquinolin-4-amine?
The IUPAC name of 6-bromo-N-[4-fluoro-3-(trifluoromethyl)phenyl]-3-nitroquinolin-4-amine (CID 141319165) is 6-bromo-N-[4-fluoro-3-(trifluoromethyl)phenyl]-3-nitroquinolin-4-amine.
What is the SMILES notation for 6-bromo-N-[4-fluoro-3-(trifluoromethyl)phenyl]-3-nitroquinolin-4-amine?
The canonical SMILES for 6-bromo-N-[4-fluoro-3-(trifluoromethyl)phenyl]-3-nitroquinolin-4-amine is O=[N+]([O-])c1cnc2ccc(Br)cc2c1Nc1ccc(F)c(C(F)(F)F)c1.
What is the InChIKey of 6-bromo-N-[4-fluoro-3-(trifluoromethyl)phenyl]-3-nitroquinolin-4-amine?
The InChIKey is CQOKUHUIODGWNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8BrF4N3O2/c17-8-1-4-13-10(5-8)15(14(7-22-13)24(25)26)23-9-2-3-12(18)11(6-9)16(19,20)21/h1-7H,(H,22,23).
What are the key properties of 6-bromo-N-[4-fluoro-3-(trifluoromethyl)phenyl]-3-nitroquinolin-4-amine?
6-bromo-N-[4-fluoro-3-(trifluoromethyl)phenyl]-3-nitroquinolin-4-amine has a molecular weight of 430.16 g/mol, XLogP of 5.81, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-[4-fluoro-3-(trifluoromethyl)phenyl]-3-nitroquinolin-4-amine is sourced from PubChem (CID 141319165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).