6-bromo-N-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-3-nitroquinolin-4-amine

C16H10BrF3N4O2 — CID 141319186

IUPAC6-bromo-N-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-3-nitroquinolin-4-amine
SMILESCc1nc(C(F)(F)F)ccc1Nc1c([N+](=O)[O-])cnc2ccc(Br)cc12
InChIInChI=1S/C16H10BrF3N4O2/c1-8-11(4-5-14(22-8)16(18,19)20)23-15-10-6-9(17)2-3-12(10)21-7-13(15)24(25)26/h2-7H,1H3,(H,21,23)
InChIKeyJDFVPGUOAZPVDZ-UHFFFAOYSA-N
MW427.18 g/mol
LogP5.37
Rot. Bonds3

About 6-bromo-N-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-3-nitroquinolin-4-amine

6-bromo-N-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-3-nitroquinolin-4-amine (PubChem CID 141319186) has the molecular formula C16H10BrF3N4O2 and a molecular weight of 427.18 g/mol. Its IUPAC name is 6-bromo-N-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-3-nitroquinolin-4-amine.

Molecular Properties

Compound Name6-bromo-N-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-3-nitroquinolin-4-amine
PubChem CID141319186
Molecular FormulaC16H10BrF3N4O2
Molecular Weight427.18 g/mol
Exact Mass425.99
IUPAC Name6-bromo-N-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-3-nitroquinolin-4-amine
SMILESCc1nc(C(F)(F)F)ccc1Nc1c([N+](=O)[O-])cnc2ccc(Br)cc12
InChIInChI=1S/C16H10BrF3N4O2/c1-8-11(4-5-14(22-8)16(18,19)20)23-15-10-6-9(17)2-3-12(10)21-7-13(15)24(25)26/h2-7H,1H3,(H,21,23)
InChIKeyJDFVPGUOAZPVDZ-UHFFFAOYSA-N
XLogP5.37
TPSA80.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.18
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-3-nitroquinolin-4-amine?
The IUPAC name of 6-bromo-N-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-3-nitroquinolin-4-amine (CID 141319186) is 6-bromo-N-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-3-nitroquinolin-4-amine.
What is the SMILES notation for 6-bromo-N-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-3-nitroquinolin-4-amine?
The canonical SMILES for 6-bromo-N-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-3-nitroquinolin-4-amine is Cc1nc(C(F)(F)F)ccc1Nc1c([N+](=O)[O-])cnc2ccc(Br)cc12.
What is the InChIKey of 6-bromo-N-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-3-nitroquinolin-4-amine?
The InChIKey is JDFVPGUOAZPVDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10BrF3N4O2/c1-8-11(4-5-14(22-8)16(18,19)20)23-15-10-6-9(17)2-3-12(10)21-7-13(15)24(25)26/h2-7H,1H3,(H,21,23).
What are the key properties of 6-bromo-N-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-3-nitroquinolin-4-amine?
6-bromo-N-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-3-nitroquinolin-4-amine has a molecular weight of 427.18 g/mol, XLogP of 5.37, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-[2-methyl-6-(trifluoromethyl)-3-pyridinyl]-3-nitroquinolin-4-amine is sourced from PubChem (CID 141319186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).