6-nitro-2-N,3-N-bis[3-(trifluoromethyl)phenyl]quinoxaline-2,3-diamine

C22H13F6N5O2 — CID 3094160

IUPAC6-nitro-2-N,3-N-bis[3-(trifluoromethyl)phenyl]quinoxaline-2,3-diamine
SMILESO=[N+]([O-])c1ccc2nc(Nc3cccc(C(F)(F)F)c3)c(Nc3cccc(C(F)(F)F)c3)nc2c1
InChIInChI=1S/C22H13F6N5O2/c23-21(24,25)12-3-1-5-14(9-12)29-19-20(30-15-6-2-4-13(10-15)22(26,27)28)32-18-11-16(33(34)35)7-8-17(18)31-19/h1-11H,(H,29,31)(H,30,32)
InChIKeyCJUJPLWPDCTDEH-UHFFFAOYSA-N
MW493.37 g/mol
LogP7.06
Rot. Bonds5

About 6-nitro-2-N,3-N-bis[3-(trifluoromethyl)phenyl]quinoxaline-2,3-diamine

6-nitro-2-N,3-N-bis[3-(trifluoromethyl)phenyl]quinoxaline-2,3-diamine (PubChem CID 3094160) has the molecular formula C22H13F6N5O2 and a molecular weight of 493.37 g/mol. Its IUPAC name is 6-nitro-2-N,3-N-bis[3-(trifluoromethyl)phenyl]quinoxaline-2,3-diamine.

Molecular Properties

Compound Name6-nitro-2-N,3-N-bis[3-(trifluoromethyl)phenyl]quinoxaline-2,3-diamine
PubChem CID3094160
Molecular FormulaC22H13F6N5O2
Molecular Weight493.37 g/mol
Exact Mass493.10
IUPAC Name6-nitro-2-N,3-N-bis[3-(trifluoromethyl)phenyl]quinoxaline-2,3-diamine
SMILESO=[N+]([O-])c1ccc2nc(Nc3cccc(C(F)(F)F)c3)c(Nc3cccc(C(F)(F)F)c3)nc2c1
InChIInChI=1S/C22H13F6N5O2/c23-21(24,25)12-3-1-5-14(9-12)29-19-20(30-15-6-2-4-13(10-15)22(26,27)28)32-18-11-16(33(34)35)7-8-17(18)31-19/h1-11H,(H,29,31)(H,30,32)
InChIKeyCJUJPLWPDCTDEH-UHFFFAOYSA-N
XLogP7.06
TPSA92.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.37
LogP ≤ 57.06
H-Bond Donors ≤ 52
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'}

Analyze 6-nitro-2-N,3-N-bis[3-(trifluoromethyl)phenyl]quinoxaline-2,3-diamine 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

7-nitro-N-[3-(trifluoromethyl)phenyl]quinazolin-4-amine
CID 5328200
6-methyl-2-N,3-N-bis[3-(trifluoromethyl)phenyl]quinoxaline-2,3-diamine
CID 5053700
(Z)-3-[3-[[3-[3-[(E)-2-carboxyethenyl]anilino]-6-nitroquinoxalin-2-yl]amino]phenyl]prop-2-enoic acid
CID 99886164
3-nitro-N-[4-(trifluoromethyl)phenyl]aniline
CID 142848101
2-N,3-N-bis(3,4-dichlorophenyl)-6-nitroquinoxaline-2,3-diamine;2,3-dichloro-6-nitroquinoxaline
CID 159675732
methane;1-nitro-3-(trifluoromethyl)benzene;N-[3-(trifluoromethyl)phenyl]hydroxylamine
CID 158456417
2-nitro-4-(trifluoromethyl)-N-[3-(trifluoromethyl)phenyl]aniline
CID 71380493
2-[[[4-(methylamino)-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]hydrazinylidene]methyl]-4-nitrophenol
CID 5240501
3-nitro-N-[3-(trifluoromethyl)phenyl]benzamide
CID 767050
N-(5-nitro-2-pyridinyl)-N'-[3-(trifluoromethyl)phenyl]ethane-1,2-diamine
CID 174438257
4-[(4-nitrobenzoyl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 1118911
5-nitro-4-[3-(trifluoromethyl)anilino]-1H-pyrimidin-6-one
CID 135585649

Frequently Asked Questions

What is the IUPAC name of 6-nitro-2-N,3-N-bis[3-(trifluoromethyl)phenyl]quinoxaline-2,3-diamine?
The IUPAC name of 6-nitro-2-N,3-N-bis[3-(trifluoromethyl)phenyl]quinoxaline-2,3-diamine (CID 3094160) is 6-nitro-2-N,3-N-bis[3-(trifluoromethyl)phenyl]quinoxaline-2,3-diamine.
What is the SMILES notation for 6-nitro-2-N,3-N-bis[3-(trifluoromethyl)phenyl]quinoxaline-2,3-diamine?
The canonical SMILES for 6-nitro-2-N,3-N-bis[3-(trifluoromethyl)phenyl]quinoxaline-2,3-diamine is O=[N+]([O-])c1ccc2nc(Nc3cccc(C(F)(F)F)c3)c(Nc3cccc(C(F)(F)F)c3)nc2c1.
What is the InChIKey of 6-nitro-2-N,3-N-bis[3-(trifluoromethyl)phenyl]quinoxaline-2,3-diamine?
The InChIKey is CJUJPLWPDCTDEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13F6N5O2/c23-21(24,25)12-3-1-5-14(9-12)29-19-20(30-15-6-2-4-13(10-15)22(26,27)28)32-18-11-16(33(34)35)7-8-17(18)31-19/h1-11H,(H,29,31)(H,30,32).
What are the key properties of 6-nitro-2-N,3-N-bis[3-(trifluoromethyl)phenyl]quinoxaline-2,3-diamine?
6-nitro-2-N,3-N-bis[3-(trifluoromethyl)phenyl]quinoxaline-2,3-diamine has a molecular weight of 493.37 g/mol, XLogP of 7.06, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-2-N,3-N-bis[3-(trifluoromethyl)phenyl]quinoxaline-2,3-diamine is sourced from PubChem (CID 3094160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).