2-N,3-N-bis[3-fluoro-5-(trifluoromethyl)phenyl]-6-nitroquinoxaline-2,3-diamine

C22H11F8N5O2 — CID 155459045

IUPAC2-N,3-N-bis[3-fluoro-5-(trifluoromethyl)phenyl]-6-nitroquinoxaline-2,3-diamine
SMILESO=[N+]([O-])c1ccc2nc(Nc3cc(F)cc(C(F)(F)F)c3)c(Nc3cc(F)cc(C(F)(F)F)c3)nc2c1
InChIInChI=1S/C22H11F8N5O2/c23-12-3-10(21(25,26)27)5-14(7-12)31-19-20(32-15-6-11(22(28,29)30)4-13(24)8-15)34-18-9-16(35(36)37)1-2-17(18)33-19/h1-9H,(H,31,33)(H,32,34)
InChIKeyBSVWLHUKYDKGDA-UHFFFAOYSA-N
MW529.35 g/mol
LogP7.34
Rot. Bonds5

About 2-N,3-N-bis[3-fluoro-5-(trifluoromethyl)phenyl]-6-nitroquinoxaline-2,3-diamine

2-N,3-N-bis[3-fluoro-5-(trifluoromethyl)phenyl]-6-nitroquinoxaline-2,3-diamine (PubChem CID 155459045) has the molecular formula C22H11F8N5O2 and a molecular weight of 529.35 g/mol. Its IUPAC name is 2-N,3-N-bis[3-fluoro-5-(trifluoromethyl)phenyl]-6-nitroquinoxaline-2,3-diamine.

Molecular Properties

Compound Name2-N,3-N-bis[3-fluoro-5-(trifluoromethyl)phenyl]-6-nitroquinoxaline-2,3-diamine
PubChem CID155459045
Molecular FormulaC22H11F8N5O2
Molecular Weight529.35 g/mol
Exact Mass529.08
IUPAC Name2-N,3-N-bis[3-fluoro-5-(trifluoromethyl)phenyl]-6-nitroquinoxaline-2,3-diamine
SMILESO=[N+]([O-])c1ccc2nc(Nc3cc(F)cc(C(F)(F)F)c3)c(Nc3cc(F)cc(C(F)(F)F)c3)nc2c1
InChIInChI=1S/C22H11F8N5O2/c23-12-3-10(21(25,26)27)5-14(7-12)31-19-20(32-15-6-11(22(28,29)30)4-13(24)8-15)34-18-9-16(35(36)37)1-2-17(18)33-19/h1-9H,(H,31,33)(H,32,34)
InChIKeyBSVWLHUKYDKGDA-UHFFFAOYSA-N
XLogP7.34
TPSA92.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.35
LogP ≤ 57.34
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
N,N'-bis(4-fluorophenyl)-6-nitroquinoxaline-2,3-diamine
CID 5077483
6,8-Dinitro-2-piperazin-1-yl-quinoline
CID 12044726
6-Nitro-N-(3-(trifluoromethyl)phenyl)quinazolin-4-amine
CID 3564138
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
2-N,3-N-bis[2-fluoro-5-(trifluoromethyl)phenyl]-6-nitroquinoxaline-2,3-diamine
CID 155458923
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
6-nitro-2-N,3-N-bis[4-(trifluoromethyl)phenyl]quinoxaline-2,3-diamine
CID 155459059
N2,N3-bis[3,5-bis(trifluoromethyl)phenyl]quinoxaline-2,3-diamine
CID 468693

Frequently Asked Questions

What is the IUPAC name of 2-N,3-N-bis[3-fluoro-5-(trifluoromethyl)phenyl]-6-nitroquinoxaline-2,3-diamine?
The IUPAC name of 2-N,3-N-bis[3-fluoro-5-(trifluoromethyl)phenyl]-6-nitroquinoxaline-2,3-diamine (CID 155459045) is 2-N,3-N-bis[3-fluoro-5-(trifluoromethyl)phenyl]-6-nitroquinoxaline-2,3-diamine.
What is the SMILES notation for 2-N,3-N-bis[3-fluoro-5-(trifluoromethyl)phenyl]-6-nitroquinoxaline-2,3-diamine?
The canonical SMILES for 2-N,3-N-bis[3-fluoro-5-(trifluoromethyl)phenyl]-6-nitroquinoxaline-2,3-diamine is O=[N+]([O-])c1ccc2nc(Nc3cc(F)cc(C(F)(F)F)c3)c(Nc3cc(F)cc(C(F)(F)F)c3)nc2c1.
What is the InChIKey of 2-N,3-N-bis[3-fluoro-5-(trifluoromethyl)phenyl]-6-nitroquinoxaline-2,3-diamine?
The InChIKey is BSVWLHUKYDKGDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H11F8N5O2/c23-12-3-10(21(25,26)27)5-14(7-12)31-19-20(32-15-6-11(22(28,29)30)4-13(24)8-15)34-18-9-16(35(36)37)1-2-17(18)33-19/h1-9H,(H,31,33)(H,32,34).
What are the key properties of 2-N,3-N-bis[3-fluoro-5-(trifluoromethyl)phenyl]-6-nitroquinoxaline-2,3-diamine?
2-N,3-N-bis[3-fluoro-5-(trifluoromethyl)phenyl]-6-nitroquinoxaline-2,3-diamine has a molecular weight of 529.35 g/mol, XLogP of 7.34, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,3-N-bis[3-fluoro-5-(trifluoromethyl)phenyl]-6-nitroquinoxaline-2,3-diamine is sourced from PubChem (CID 155459045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).