2-chloro-N-(4-nitrophenyl)-7-(trifluoromethoxy)quinolin-4-amine

C16H9ClF3N3O3 — CID 175550450

IUPAC2-chloro-N-(4-nitrophenyl)-7-(trifluoromethoxy)quinolin-4-amine
SMILESO=[N+]([O-])c1ccc(Nc2cc(Cl)nc3cc(OC(F)(F)F)ccc23)cc1
InChIInChI=1S/C16H9ClF3N3O3/c17-15-8-14(21-9-1-3-10(4-2-9)23(24)25)12-6-5-11(7-13(12)22-15)26-16(18,19)20/h1-8H,(H,21,22)
InChIKeyFSRLBJHNXCRHGR-UHFFFAOYSA-N
MW383.71 g/mol
LogP5.44
Rot. Bonds4

About 2-chloro-N-(4-nitrophenyl)-7-(trifluoromethoxy)quinolin-4-amine

2-chloro-N-(4-nitrophenyl)-7-(trifluoromethoxy)quinolin-4-amine (PubChem CID 175550450) has the molecular formula C16H9ClF3N3O3 and a molecular weight of 383.71 g/mol. Its IUPAC name is 2-chloro-N-(4-nitrophenyl)-7-(trifluoromethoxy)quinolin-4-amine.

Molecular Properties

Compound Name2-chloro-N-(4-nitrophenyl)-7-(trifluoromethoxy)quinolin-4-amine
PubChem CID175550450
Molecular FormulaC16H9ClF3N3O3
Molecular Weight383.71 g/mol
Exact Mass383.03
IUPAC Name2-chloro-N-(4-nitrophenyl)-7-(trifluoromethoxy)quinolin-4-amine
SMILESO=[N+]([O-])c1ccc(Nc2cc(Cl)nc3cc(OC(F)(F)F)ccc23)cc1
InChIInChI=1S/C16H9ClF3N3O3/c17-15-8-14(21-9-1-3-10(4-2-9)23(24)25)12-6-5-11(7-13(12)22-15)26-16(18,19)20/h1-8H,(H,21,22)
InChIKeyFSRLBJHNXCRHGR-UHFFFAOYSA-N
XLogP5.44
TPSA77.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.71
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-chloro-N-(4-nitrophenyl)-7-(trifluoromethoxy)quinolin-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(4-nitrophenyl)-7-(trifluoromethoxy)quinolin-4-amine?
The IUPAC name of 2-chloro-N-(4-nitrophenyl)-7-(trifluoromethoxy)quinolin-4-amine (CID 175550450) is 2-chloro-N-(4-nitrophenyl)-7-(trifluoromethoxy)quinolin-4-amine.
What is the SMILES notation for 2-chloro-N-(4-nitrophenyl)-7-(trifluoromethoxy)quinolin-4-amine?
The canonical SMILES for 2-chloro-N-(4-nitrophenyl)-7-(trifluoromethoxy)quinolin-4-amine is O=[N+]([O-])c1ccc(Nc2cc(Cl)nc3cc(OC(F)(F)F)ccc23)cc1.
What is the InChIKey of 2-chloro-N-(4-nitrophenyl)-7-(trifluoromethoxy)quinolin-4-amine?
The InChIKey is FSRLBJHNXCRHGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9ClF3N3O3/c17-15-8-14(21-9-1-3-10(4-2-9)23(24)25)12-6-5-11(7-13(12)22-15)26-16(18,19)20/h1-8H,(H,21,22).
What are the key properties of 2-chloro-N-(4-nitrophenyl)-7-(trifluoromethoxy)quinolin-4-amine?
2-chloro-N-(4-nitrophenyl)-7-(trifluoromethoxy)quinolin-4-amine has a molecular weight of 383.71 g/mol, XLogP of 5.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(4-nitrophenyl)-7-(trifluoromethoxy)quinolin-4-amine is sourced from PubChem (CID 175550450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).