1,4-dinitroimidazole;methane;methanol;molecular hydrogen;4-nitro-1-[3-(trifluoromethoxy)phenyl]imidazole;3-(trifluoromethoxy)aniline;1-[3-(trifluoromethoxy)phenyl]imidazol-4-amine

C32H32F9N11O10 — CID 167695180

IUPAC1,4-dinitroimidazole;methane;methanol;molecular hydrogen;4-nitro-1-[3-(trifluoromethoxy)phenyl]imidazole;3-(trifluoromethoxy)aniline;1-[3-(trifluoromethoxy)phenyl]imidazol-4-amine
SMILESC.CO.Nc1cccc(OC(F)(F)F)c1.Nc1cn(-c2cccc(OC(F)(F)F)c2)cn1.O=[N+]([O-])c1cn(-c2cccc(OC(F)(F)F)c2)cn1.O=[N+]([O-])c1cn([N+](=O)[O-])cn1.[H][H]
InChIInChI=1S/C10H6F3N3O3.C10H8F3N3O.C7H6F3NO.C3H2N4O4.CH4O.CH4.H2/c11-10(12,13)19-8-3-1-2-7(4-8)15-5-9(14-6-15)16(17)18;11-10(12,13)17-8-3-1-2-7(4-8)16-5-9(14)15-6-16;8-7(9,10)12-6-3-1-2-5(11)4-6;8-6(9)3-1-5(2-4-3)7(10)11;1-2;;/h1-6H;1-6H,14H2;1-4H,11H2;1-2H;2H,1H3;1H4;1H
InChIKeyXNTNYJDJKCCKRT-UHFFFAOYSA-N
MW901.66 g/mol
LogP7.52
Rot. Bonds8

About 1,4-dinitroimidazole;methane;methanol;molecular hydrogen;4-nitro-1-[3-(trifluoromethoxy)phenyl]imidazole;3-(trifluoromethoxy)aniline;1-[3-(trifluoromethoxy)phenyl]imidazol-4-amine

1,4-dinitroimidazole;methane;methanol;molecular hydrogen;4-nitro-1-[3-(trifluoromethoxy)phenyl]imidazole;3-(trifluoromethoxy)aniline;1-[3-(trifluoromethoxy)phenyl]imidazol-4-amine (PubChem CID 167695180) has the molecular formula C32H32F9N11O10 and a molecular weight of 901.66 g/mol. Its IUPAC name is 1,4-dinitroimidazole;methane;methanol;molecular hydrogen;4-nitro-1-[3-(trifluoromethoxy)phenyl]imidazole;3-(trifluoromethoxy)aniline;1-[3-(trifluoromethoxy)phenyl]imidazol-4-amine.

Molecular Properties

Compound Name1,4-dinitroimidazole;methane;methanol;molecular hydrogen;4-nitro-1-[3-(trifluoromethoxy)phenyl]imidazole;3-(trifluoromethoxy)aniline;1-[3-(trifluoromethoxy)phenyl]imidazol-4-amine
PubChem CID167695180
Molecular FormulaC32H32F9N11O10
Molecular Weight901.66 g/mol
Exact Mass901.22
IUPAC Name1,4-dinitroimidazole;methane;methanol;molecular hydrogen;4-nitro-1-[3-(trifluoromethoxy)phenyl]imidazole;3-(trifluoromethoxy)aniline;1-[3-(trifluoromethoxy)phenyl]imidazol-4-amine
SMILESC.CO.Nc1cccc(OC(F)(F)F)c1.Nc1cn(-c2cccc(OC(F)(F)F)c2)cn1.O=[N+]([O-])c1cn(-c2cccc(OC(F)(F)F)c2)cn1.O=[N+]([O-])c1cn([N+](=O)[O-])cn1.[H][H]
InChIInChI=1S/C10H6F3N3O3.C10H8F3N3O.C7H6F3NO.C3H2N4O4.CH4O.CH4.H2/c11-10(12,13)19-8-3-1-2-7(4-8)15-5-9(14-6-15)16(17)18;11-10(12,13)17-8-3-1-2-7(4-8)16-5-9(14)15-6-16;8-7(9,10)12-6-3-1-2-5(11)4-6;8-6(9)3-1-5(2-4-3)7(10)11;1-2;;/h1-6H;1-6H,14H2;1-4H,11H2;1-2H;2H,1H3;1H4;1H
InChIKeyXNTNYJDJKCCKRT-UHFFFAOYSA-N
XLogP7.52
TPSA282.84 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds8
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500901.66
LogP ≤ 57.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,4-dinitroimidazole;methane;methanol;molecular hydrogen;4-nitro-1-[3-(trifluoromethoxy)phenyl]imidazole;3-(trifluoromethoxy)aniline;1-[3-(trifluoromethoxy)phenyl]imidazol-4-amine?
The IUPAC name of 1,4-dinitroimidazole;methane;methanol;molecular hydrogen;4-nitro-1-[3-(trifluoromethoxy)phenyl]imidazole;3-(trifluoromethoxy)aniline;1-[3-(trifluoromethoxy)phenyl]imidazol-4-amine (CID 167695180) is 1,4-dinitroimidazole;methane;methanol;molecular hydrogen;4-nitro-1-[3-(trifluoromethoxy)phenyl]imidazole;3-(trifluoromethoxy)aniline;1-[3-(trifluoromethoxy)phenyl]imidazol-4-amine.
What is the SMILES notation for 1,4-dinitroimidazole;methane;methanol;molecular hydrogen;4-nitro-1-[3-(trifluoromethoxy)phenyl]imidazole;3-(trifluoromethoxy)aniline;1-[3-(trifluoromethoxy)phenyl]imidazol-4-amine?
The canonical SMILES for 1,4-dinitroimidazole;methane;methanol;molecular hydrogen;4-nitro-1-[3-(trifluoromethoxy)phenyl]imidazole;3-(trifluoromethoxy)aniline;1-[3-(trifluoromethoxy)phenyl]imidazol-4-amine is C.CO.Nc1cccc(OC(F)(F)F)c1.Nc1cn(-c2cccc(OC(F)(F)F)c2)cn1.O=[N+]([O-])c1cn(-c2cccc(OC(F)(F)F)c2)cn1.O=[N+]([O-])c1cn([N+](=O)[O-])cn1.[H][H].
What is the InChIKey of 1,4-dinitroimidazole;methane;methanol;molecular hydrogen;4-nitro-1-[3-(trifluoromethoxy)phenyl]imidazole;3-(trifluoromethoxy)aniline;1-[3-(trifluoromethoxy)phenyl]imidazol-4-amine?
The InChIKey is XNTNYJDJKCCKRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6F3N3O3.C10H8F3N3O.C7H6F3NO.C3H2N4O4.CH4O.CH4.H2/c11-10(12,13)19-8-3-1-2-7(4-8)15-5-9(14-6-15)16(17)18;11-10(12,13)17-8-3-1-2-7(4-8)16-5-9(14)15-6-16;8-7(9,10)12-6-3-1-2-5(11)4-6;8-6(9)3-1-5(2-4-3)7(10)11;1-2;;/h1-6H;1-6H,14H2;1-4H,11H2;1-2H;2H,1H3;1H4;1H.
What are the key properties of 1,4-dinitroimidazole;methane;methanol;molecular hydrogen;4-nitro-1-[3-(trifluoromethoxy)phenyl]imidazole;3-(trifluoromethoxy)aniline;1-[3-(trifluoromethoxy)phenyl]imidazol-4-amine?
1,4-dinitroimidazole;methane;methanol;molecular hydrogen;4-nitro-1-[3-(trifluoromethoxy)phenyl]imidazole;3-(trifluoromethoxy)aniline;1-[3-(trifluoromethoxy)phenyl]imidazol-4-amine has a molecular weight of 901.66 g/mol, XLogP of 7.52, 8 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dinitroimidazole;methane;methanol;molecular hydrogen;4-nitro-1-[3-(trifluoromethoxy)phenyl]imidazole;3-(trifluoromethoxy)aniline;1-[3-(trifluoromethoxy)phenyl]imidazol-4-amine is sourced from PubChem (CID 167695180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).