6-nitro-2-N,3-N-bis[4-(trifluoromethyl)phenyl]quinoxaline-2,3-diamine

C22H13F6N5O2 — CID 155459059

IUPAC6-nitro-2-N,3-N-bis[4-(trifluoromethyl)phenyl]quinoxaline-2,3-diamine
SMILESO=[N+]([O-])c1ccc2nc(Nc3ccc(C(F)(F)F)cc3)c(Nc3ccc(C(F)(F)F)cc3)nc2c1
InChIInChI=1S/C22H13F6N5O2/c23-21(24,25)12-1-5-14(6-2-12)29-19-20(30-15-7-3-13(4-8-15)22(26,27)28)32-18-11-16(33(34)35)9-10-17(18)31-19/h1-11H,(H,29,31)(H,30,32)
InChIKeyBHUUXPYQUJRGLG-UHFFFAOYSA-N
MW493.37 g/mol
LogP7.06
Rot. Bonds5

About 6-nitro-2-N,3-N-bis[4-(trifluoromethyl)phenyl]quinoxaline-2,3-diamine

6-nitro-2-N,3-N-bis[4-(trifluoromethyl)phenyl]quinoxaline-2,3-diamine (PubChem CID 155459059) 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[4-(trifluoromethyl)phenyl]quinoxaline-2,3-diamine.

Molecular Properties

Compound Name6-nitro-2-N,3-N-bis[4-(trifluoromethyl)phenyl]quinoxaline-2,3-diamine
PubChem CID155459059
Molecular FormulaC22H13F6N5O2
Molecular Weight493.37 g/mol
Exact Mass493.10
IUPAC Name6-nitro-2-N,3-N-bis[4-(trifluoromethyl)phenyl]quinoxaline-2,3-diamine
SMILESO=[N+]([O-])c1ccc2nc(Nc3ccc(C(F)(F)F)cc3)c(Nc3ccc(C(F)(F)F)cc3)nc2c1
InChIInChI=1S/C22H13F6N5O2/c23-21(24,25)12-1-5-14(6-2-12)29-19-20(30-15-7-3-13(4-8-15)22(26,27)28)32-18-11-16(33(34)35)9-10-17(18)31-19/h1-11H,(H,29,31)(H,30,32)
InChIKeyBHUUXPYQUJRGLG-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'}

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Related Compounds

6-nitro-N,N'-diphenylquinoxaline-2,3-diamine
CID 3793309
(4-Fluorophenyl){3-[(4-fluorophenyl)amino]-6-nitroquinoxalin-2-yl}amine
CID 5077483
8-Nitro-5,12-dihydroquinoxalino[2,3-b]quinoxaline
CID 3775159
2,3-Quinoxalinediamine, N,N'-bis[3-(trifluoromethyl)phenyl]-
CID 468692
6-Nitro-N2,N3-bis[3-(trifluoromethyl)phenyl]quinoxaline-2,3-diamine
CID 3094160
N,N'-bis(4-bromophenyl)-6-nitroquinoxaline-2,3-diamine
CID 3534056
2-N,3-N-bis[2-fluoro-5-(trifluoromethyl)phenyl]-6-nitroquinoxaline-2,3-diamine
CID 155458923
2-N,3-N-bis(3-chlorophenyl)-6-nitroquinoxaline-2,3-diamine
CID 155458981
2-N,3-N-bis(4-chlorophenyl)-6-nitroquinoxaline-2,3-diamine
CID 155458986
2-N,3-N-bis[3-fluoro-5-(trifluoromethyl)phenyl]-6-nitroquinoxaline-2,3-diamine
CID 155459045
2-N,3-N-bis[4-fluoro-3-(trifluoromethyl)phenyl]-6-nitroquinoxaline-2,3-diamine
CID 155459051
6-nitro-2-N,3-N-bis(2-phenylethyl)quinoxaline-2,3-diamine
CID 155459052

Frequently Asked Questions

What is the IUPAC name of 6-nitro-2-N,3-N-bis[4-(trifluoromethyl)phenyl]quinoxaline-2,3-diamine?
The IUPAC name of 6-nitro-2-N,3-N-bis[4-(trifluoromethyl)phenyl]quinoxaline-2,3-diamine (CID 155459059) is 6-nitro-2-N,3-N-bis[4-(trifluoromethyl)phenyl]quinoxaline-2,3-diamine.
What is the SMILES notation for 6-nitro-2-N,3-N-bis[4-(trifluoromethyl)phenyl]quinoxaline-2,3-diamine?
The canonical SMILES for 6-nitro-2-N,3-N-bis[4-(trifluoromethyl)phenyl]quinoxaline-2,3-diamine is O=[N+]([O-])c1ccc2nc(Nc3ccc(C(F)(F)F)cc3)c(Nc3ccc(C(F)(F)F)cc3)nc2c1.
What is the InChIKey of 6-nitro-2-N,3-N-bis[4-(trifluoromethyl)phenyl]quinoxaline-2,3-diamine?
The InChIKey is BHUUXPYQUJRGLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13F6N5O2/c23-21(24,25)12-1-5-14(6-2-12)29-19-20(30-15-7-3-13(4-8-15)22(26,27)28)32-18-11-16(33(34)35)9-10-17(18)31-19/h1-11H,(H,29,31)(H,30,32).
What are the key properties of 6-nitro-2-N,3-N-bis[4-(trifluoromethyl)phenyl]quinoxaline-2,3-diamine?
6-nitro-2-N,3-N-bis[4-(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[4-(trifluoromethyl)phenyl]quinoxaline-2,3-diamine is sourced from PubChem (CID 155459059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).