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

C17H11BrF3N3O2 — CID 141452706

IUPAC6-bromo-N-[2-methyl-3-(trifluoromethyl)phenyl]-3-nitroquinolin-4-amine
SMILESCc1c(Nc2c([N+](=O)[O-])cnc3ccc(Br)cc23)cccc1C(F)(F)F
InChIInChI=1S/C17H11BrF3N3O2/c1-9-12(17(19,20)21)3-2-4-13(9)23-16-11-7-10(18)5-6-14(11)22-8-15(16)24(25)26/h2-8H,1H3,(H,22,23)
InChIKeyRVBIWCFMUJDILR-UHFFFAOYSA-N
MW426.19 g/mol
LogP5.98
Rot. Bonds3

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

6-bromo-N-[2-methyl-3-(trifluoromethyl)phenyl]-3-nitroquinolin-4-amine (PubChem CID 141452706) has the molecular formula C17H11BrF3N3O2 and a molecular weight of 426.19 g/mol. Its IUPAC name is 6-bromo-N-[2-methyl-3-(trifluoromethyl)phenyl]-3-nitroquinolin-4-amine.

Molecular Properties

Compound Name6-bromo-N-[2-methyl-3-(trifluoromethyl)phenyl]-3-nitroquinolin-4-amine
PubChem CID141452706
Molecular FormulaC17H11BrF3N3O2
Molecular Weight426.19 g/mol
Exact Mass425.00
IUPAC Name6-bromo-N-[2-methyl-3-(trifluoromethyl)phenyl]-3-nitroquinolin-4-amine
SMILESCc1c(Nc2c([N+](=O)[O-])cnc3ccc(Br)cc23)cccc1C(F)(F)F
InChIInChI=1S/C17H11BrF3N3O2/c1-9-12(17(19,20)21)3-2-4-13(9)23-16-11-7-10(18)5-6-14(11)22-8-15(16)24(25)26/h2-8H,1H3,(H,22,23)
InChIKeyRVBIWCFMUJDILR-UHFFFAOYSA-N
XLogP5.98
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.19
LogP ≤ 55.98
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-[2-methyl-3-(trifluoromethyl)phenyl]-3-nitroquinolin-4-amine?
The IUPAC name of 6-bromo-N-[2-methyl-3-(trifluoromethyl)phenyl]-3-nitroquinolin-4-amine (CID 141452706) is 6-bromo-N-[2-methyl-3-(trifluoromethyl)phenyl]-3-nitroquinolin-4-amine.
What is the SMILES notation for 6-bromo-N-[2-methyl-3-(trifluoromethyl)phenyl]-3-nitroquinolin-4-amine?
The canonical SMILES for 6-bromo-N-[2-methyl-3-(trifluoromethyl)phenyl]-3-nitroquinolin-4-amine is Cc1c(Nc2c([N+](=O)[O-])cnc3ccc(Br)cc23)cccc1C(F)(F)F.
What is the InChIKey of 6-bromo-N-[2-methyl-3-(trifluoromethyl)phenyl]-3-nitroquinolin-4-amine?
The InChIKey is RVBIWCFMUJDILR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrF3N3O2/c1-9-12(17(19,20)21)3-2-4-13(9)23-16-11-7-10(18)5-6-14(11)22-8-15(16)24(25)26/h2-8H,1H3,(H,22,23).
What are the key properties of 6-bromo-N-[2-methyl-3-(trifluoromethyl)phenyl]-3-nitroquinolin-4-amine?
6-bromo-N-[2-methyl-3-(trifluoromethyl)phenyl]-3-nitroquinolin-4-amine has a molecular weight of 426.19 g/mol, XLogP of 5.98, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-[2-methyl-3-(trifluoromethyl)phenyl]-3-nitroquinolin-4-amine is sourced from PubChem (CID 141452706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).