6-nitro-2-[2-(2,2,2-trifluoroethoxy)ethylamino]quinoline-4-carbonitrile

C14H11F3N4O3 — CID 71998389

IUPAC6-nitro-2-[2-(2,2,2-trifluoroethoxy)ethylamino]quinoline-4-carbonitrile
SMILESN#Cc1cc(NCCOCC(F)(F)F)nc2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C14H11F3N4O3/c15-14(16,17)8-24-4-3-19-13-5-9(7-18)11-6-10(21(22)23)1-2-12(11)20-13/h1-2,5-6H,3-4,8H2,(H,19,20)
InChIKeyUTWXJKKLMKGCIH-UHFFFAOYSA-N
MW340.26 g/mol
LogP3.01
Rot. Bonds6

About 6-nitro-2-[2-(2,2,2-trifluoroethoxy)ethylamino]quinoline-4-carbonitrile

6-nitro-2-[2-(2,2,2-trifluoroethoxy)ethylamino]quinoline-4-carbonitrile (PubChem CID 71998389) has the molecular formula C14H11F3N4O3 and a molecular weight of 340.26 g/mol. Its IUPAC name is 6-nitro-2-[2-(2,2,2-trifluoroethoxy)ethylamino]quinoline-4-carbonitrile.

Molecular Properties

Compound Name6-nitro-2-[2-(2,2,2-trifluoroethoxy)ethylamino]quinoline-4-carbonitrile
PubChem CID71998389
Molecular FormulaC14H11F3N4O3
Molecular Weight340.26 g/mol
Exact Mass340.08
IUPAC Name6-nitro-2-[2-(2,2,2-trifluoroethoxy)ethylamino]quinoline-4-carbonitrile
SMILESN#Cc1cc(NCCOCC(F)(F)F)nc2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C14H11F3N4O3/c15-14(16,17)8-24-4-3-19-13-5-9(7-18)11-6-10(21(22)23)1-2-12(11)20-13/h1-2,5-6H,3-4,8H2,(H,19,20)
InChIKeyUTWXJKKLMKGCIH-UHFFFAOYSA-N
XLogP3.01
TPSA101.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.26
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6-nitro-2-[2-(2,2,2-trifluoroethoxy)ethylamino]quinoline-4-carbonitrile 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 6-nitro-2-[2-(2,2,2-trifluoroethoxy)ethylamino]quinoline-4-carbonitrile?
The IUPAC name of 6-nitro-2-[2-(2,2,2-trifluoroethoxy)ethylamino]quinoline-4-carbonitrile (CID 71998389) is 6-nitro-2-[2-(2,2,2-trifluoroethoxy)ethylamino]quinoline-4-carbonitrile.
What is the SMILES notation for 6-nitro-2-[2-(2,2,2-trifluoroethoxy)ethylamino]quinoline-4-carbonitrile?
The canonical SMILES for 6-nitro-2-[2-(2,2,2-trifluoroethoxy)ethylamino]quinoline-4-carbonitrile is N#Cc1cc(NCCOCC(F)(F)F)nc2ccc([N+](=O)[O-])cc12.
What is the InChIKey of 6-nitro-2-[2-(2,2,2-trifluoroethoxy)ethylamino]quinoline-4-carbonitrile?
The InChIKey is UTWXJKKLMKGCIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N4O3/c15-14(16,17)8-24-4-3-19-13-5-9(7-18)11-6-10(21(22)23)1-2-12(11)20-13/h1-2,5-6H,3-4,8H2,(H,19,20).
What are the key properties of 6-nitro-2-[2-(2,2,2-trifluoroethoxy)ethylamino]quinoline-4-carbonitrile?
6-nitro-2-[2-(2,2,2-trifluoroethoxy)ethylamino]quinoline-4-carbonitrile has a molecular weight of 340.26 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-2-[2-(2,2,2-trifluoroethoxy)ethylamino]quinoline-4-carbonitrile is sourced from PubChem (CID 71998389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).