4-(5-nitroquinolin-8-yl)morpholine;2,2,2-trifluoroacetic acid

C15H14F3N3O5 — CID 46238568

IUPAC4-(5-nitroquinolin-8-yl)morpholine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=[N+]([O-])c1ccc(N2CCOCC2)c2ncccc12
InChIInChI=1S/C13H13N3O3.C2HF3O2/c17-16(18)11-3-4-12(15-6-8-19-9-7-15)13-10(11)2-1-5-14-13;3-2(4,5)1(6)7/h1-5H,6-9H2;(H,6,7)
InChIKeyGEXVTOLZQFKTSG-UHFFFAOYSA-N
MW373.29 g/mol
LogP2.61
Rot. Bonds2

About 4-(5-nitroquinolin-8-yl)morpholine;2,2,2-trifluoroacetic acid

4-(5-nitroquinolin-8-yl)morpholine;2,2,2-trifluoroacetic acid (PubChem CID 46238568) has the molecular formula C15H14F3N3O5 and a molecular weight of 373.29 g/mol. Its IUPAC name is 4-(5-nitroquinolin-8-yl)morpholine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-(5-nitroquinolin-8-yl)morpholine;2,2,2-trifluoroacetic acid
PubChem CID46238568
Molecular FormulaC15H14F3N3O5
Molecular Weight373.29 g/mol
Exact Mass373.09
IUPAC Name4-(5-nitroquinolin-8-yl)morpholine;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=[N+]([O-])c1ccc(N2CCOCC2)c2ncccc12
InChIInChI=1S/C13H13N3O3.C2HF3O2/c17-16(18)11-3-4-12(15-6-8-19-9-7-15)13-10(11)2-1-5-14-13;3-2(4,5)1(6)7/h1-5H,6-9H2;(H,6,7)
InChIKeyGEXVTOLZQFKTSG-UHFFFAOYSA-N
XLogP2.61
TPSA105.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.29
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Related Compounds

(2S)-1-amino-3-((5-nitroquinolin-8-yl)amino)propan-2-ol
CID 6540273
4-(8-Nitro-4-quinolyl)morpholine
CID 2960528
5-Morpholin-4-yl-8-nitro-quinoline
CID 3135677
8-(4-Methylpiperazin-1-yl)-5-nitroquinoline
CID 2829619
3-morpholino-N-(3-nitrobenzy l)-7-(trifluoromethyl)quinolin-5-amine
CID 52937219
Ethyl 2-(4-(5-(3-nitrobenzylamino)-7-(trifluoromethyl)quinolin-3-yl)piperazin-1-yl)acetate
CID 52937325
N-(3-morpholin-4-ylpropyl)-5-nitroquinolin-8-amine
CID 2870896
2-[4-(5-Nitroquinolin-8-yl)piperazin-1-yl]ethanol
CID 2729735
N,N-diethyl-5-nitro-8-quinolinamine
CID 2843950
2-(4-(5-(3-Nitrobenzylamino)-7-(trifluoromethyl)quinolin-3-yl)piperazin-1-yl)acetic acid
CID 52937417
5-Nitro-8-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]quinoline
CID 2868036
1,1-Dideuterio-2-[4-[5-[[deuterio-(3-nitrophenyl)methyl]amino]-7-(trifluoromethyl)quinolin-3-yl]piperazin-1-yl]ethanol
CID 90667611

Frequently Asked Questions

What is the IUPAC name of 4-(5-nitroquinolin-8-yl)morpholine;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-(5-nitroquinolin-8-yl)morpholine;2,2,2-trifluoroacetic acid (CID 46238568) is 4-(5-nitroquinolin-8-yl)morpholine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-(5-nitroquinolin-8-yl)morpholine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-(5-nitroquinolin-8-yl)morpholine;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=[N+]([O-])c1ccc(N2CCOCC2)c2ncccc12.
What is the InChIKey of 4-(5-nitroquinolin-8-yl)morpholine;2,2,2-trifluoroacetic acid?
The InChIKey is GEXVTOLZQFKTSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3.C2HF3O2/c17-16(18)11-3-4-12(15-6-8-19-9-7-15)13-10(11)2-1-5-14-13;3-2(4,5)1(6)7/h1-5H,6-9H2;(H,6,7).
What are the key properties of 4-(5-nitroquinolin-8-yl)morpholine;2,2,2-trifluoroacetic acid?
4-(5-nitroquinolin-8-yl)morpholine;2,2,2-trifluoroacetic acid has a molecular weight of 373.29 g/mol, XLogP of 2.61, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-nitroquinolin-8-yl)morpholine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 46238568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).