N,N-diethyl-5-nitroquinolin-8-amine;2,2,2-trifluoroacetic acid

C15H16F3N3O4 — CID 46238595

IUPACN,N-diethyl-5-nitroquinolin-8-amine;2,2,2-trifluoroacetic acid
SMILESCCN(CC)c1ccc([N+](=O)[O-])c2cccnc12.O=C(O)C(F)(F)F
InChIInChI=1S/C13H15N3O2.C2HF3O2/c1-3-15(4-2)12-8-7-11(16(17)18)10-6-5-9-14-13(10)12;3-2(4,5)1(6)7/h5-9H,3-4H2,1-2H3;(H,6,7)
InChIKeyBJOXRJDKCJTRFK-UHFFFAOYSA-N
MW359.30 g/mol
LogP3.62
Rot. Bonds4

About N,N-diethyl-5-nitroquinolin-8-amine;2,2,2-trifluoroacetic acid

N,N-diethyl-5-nitroquinolin-8-amine;2,2,2-trifluoroacetic acid (PubChem CID 46238595) has the molecular formula C15H16F3N3O4 and a molecular weight of 359.30 g/mol. Its IUPAC name is N,N-diethyl-5-nitroquinolin-8-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN,N-diethyl-5-nitroquinolin-8-amine;2,2,2-trifluoroacetic acid
PubChem CID46238595
Molecular FormulaC15H16F3N3O4
Molecular Weight359.30 g/mol
Exact Mass359.11
IUPAC NameN,N-diethyl-5-nitroquinolin-8-amine;2,2,2-trifluoroacetic acid
SMILESCCN(CC)c1ccc([N+](=O)[O-])c2cccnc12.O=C(O)C(F)(F)F
InChIInChI=1S/C13H15N3O2.C2HF3O2/c1-3-15(4-2)12-8-7-11(16(17)18)10-6-5-9-14-13(10)12;3-2(4,5)1(6)7/h5-9H,3-4H2,1-2H3;(H,6,7)
InChIKeyBJOXRJDKCJTRFK-UHFFFAOYSA-N
XLogP3.62
TPSA96.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.30
LogP ≤ 53.62
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'}

Analyze N,N-diethyl-5-nitroquinolin-8-amine;2,2,2-trifluoroacetic acid with MolForge

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

Launch Full Analysis

Related Compounds

(2S)-1-amino-3-((5-nitroquinolin-8-yl)amino)propan-2-ol
CID 6540273
N'-(5-nitroquinolin-8-yl)ethane-1,2-diamine
CID 2829587
N-ethyl-N'-(5-nitroquinolin-8-yl)ethane-1,2-diamine
CID 3096073
5-Morpholin-4-yl-8-nitro-quinoline
CID 3135677
8-(4-Methylpiperazin-1-yl)-5-nitroquinoline
CID 2829619
8-Nitroquinolin-5-amine
CID 5297195
6-Nitroquinolin-5-ylamine
CID 118901
8-(4-Methylsulfonylpiperazin-1-yl)-5-nitroquinoline
CID 2866624
8-[1,4]Diazepan-1-yl-5-nitro-quinoline
CID 16682697
8-(3,5-Dimethylpiperazin-1-yl)-5-nitroquinoline
CID 2729734
N~2~-[2,6-dinitro-4-(trifluoromethyl)phenyl]-N~1~-(5-nitroquinolin-8-yl)propane-1,2-diamine
CID 3739894
N-(2,6-Dinitro-4-trifluoromethyl-phenyl)-N'-(5-nitro-quinolin-8-yl)-propane-1,3-diamine
CID 3763904

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-5-nitroquinolin-8-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of N,N-diethyl-5-nitroquinolin-8-amine;2,2,2-trifluoroacetic acid (CID 46238595) is N,N-diethyl-5-nitroquinolin-8-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N,N-diethyl-5-nitroquinolin-8-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N,N-diethyl-5-nitroquinolin-8-amine;2,2,2-trifluoroacetic acid is CCN(CC)c1ccc([N+](=O)[O-])c2cccnc12.O=C(O)C(F)(F)F.
What is the InChIKey of N,N-diethyl-5-nitroquinolin-8-amine;2,2,2-trifluoroacetic acid?
The InChIKey is BJOXRJDKCJTRFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2.C2HF3O2/c1-3-15(4-2)12-8-7-11(16(17)18)10-6-5-9-14-13(10)12;3-2(4,5)1(6)7/h5-9H,3-4H2,1-2H3;(H,6,7).
What are the key properties of N,N-diethyl-5-nitroquinolin-8-amine;2,2,2-trifluoroacetic acid?
N,N-diethyl-5-nitroquinolin-8-amine;2,2,2-trifluoroacetic acid has a molecular weight of 359.30 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-5-nitroquinolin-8-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 46238595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).