6-bromo-3-nitro-N-[2-(trifluoromethyl)phenyl]quinolin-4-amine

C16H9BrF3N3O2 — CID 141452704

IUPAC6-bromo-3-nitro-N-[2-(trifluoromethyl)phenyl]quinolin-4-amine
SMILESO=[N+]([O-])c1cnc2ccc(Br)cc2c1Nc1ccccc1C(F)(F)F
InChIInChI=1S/C16H9BrF3N3O2/c17-9-5-6-12-10(7-9)15(14(8-21-12)23(24)25)22-13-4-2-1-3-11(13)16(18,19)20/h1-8H,(H,21,22)
InChIKeyTUNXVYVIVSXXHV-UHFFFAOYSA-N
MW412.17 g/mol
LogP5.67
Rot. Bonds3

About 6-bromo-3-nitro-N-[2-(trifluoromethyl)phenyl]quinolin-4-amine

6-bromo-3-nitro-N-[2-(trifluoromethyl)phenyl]quinolin-4-amine (PubChem CID 141452704) has the molecular formula C16H9BrF3N3O2 and a molecular weight of 412.17 g/mol. Its IUPAC name is 6-bromo-3-nitro-N-[2-(trifluoromethyl)phenyl]quinolin-4-amine.

Molecular Properties

Compound Name6-bromo-3-nitro-N-[2-(trifluoromethyl)phenyl]quinolin-4-amine
PubChem CID141452704
Molecular FormulaC16H9BrF3N3O2
Molecular Weight412.17 g/mol
Exact Mass410.98
IUPAC Name6-bromo-3-nitro-N-[2-(trifluoromethyl)phenyl]quinolin-4-amine
SMILESO=[N+]([O-])c1cnc2ccc(Br)cc2c1Nc1ccccc1C(F)(F)F
InChIInChI=1S/C16H9BrF3N3O2/c17-9-5-6-12-10(7-9)15(14(8-21-12)23(24)25)22-13-4-2-1-3-11(13)16(18,19)20/h1-8H,(H,21,22)
InChIKeyTUNXVYVIVSXXHV-UHFFFAOYSA-N
XLogP5.67
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.17
LogP ≤ 55.67
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-3-nitro-N-[2-(trifluoromethyl)phenyl]quinolin-4-amine?
The IUPAC name of 6-bromo-3-nitro-N-[2-(trifluoromethyl)phenyl]quinolin-4-amine (CID 141452704) is 6-bromo-3-nitro-N-[2-(trifluoromethyl)phenyl]quinolin-4-amine.
What is the SMILES notation for 6-bromo-3-nitro-N-[2-(trifluoromethyl)phenyl]quinolin-4-amine?
The canonical SMILES for 6-bromo-3-nitro-N-[2-(trifluoromethyl)phenyl]quinolin-4-amine is O=[N+]([O-])c1cnc2ccc(Br)cc2c1Nc1ccccc1C(F)(F)F.
What is the InChIKey of 6-bromo-3-nitro-N-[2-(trifluoromethyl)phenyl]quinolin-4-amine?
The InChIKey is TUNXVYVIVSXXHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9BrF3N3O2/c17-9-5-6-12-10(7-9)15(14(8-21-12)23(24)25)22-13-4-2-1-3-11(13)16(18,19)20/h1-8H,(H,21,22).
What are the key properties of 6-bromo-3-nitro-N-[2-(trifluoromethyl)phenyl]quinolin-4-amine?
6-bromo-3-nitro-N-[2-(trifluoromethyl)phenyl]quinolin-4-amine has a molecular weight of 412.17 g/mol, XLogP of 5.67, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-3-nitro-N-[2-(trifluoromethyl)phenyl]quinolin-4-amine is sourced from PubChem (CID 141452704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).