methane;bis(4-methyl-1-[3-nitro-5-(trifluoromethyl)phenyl]imidazole)

C24H24F6N6O4 — CID 161333596

IUPACmethane;bis(4-methyl-1-[3-nitro-5-(trifluoromethyl)phenyl]imidazole)
SMILESC.C.Cc1cn(-c2cc([N+](=O)[O-])cc(C(F)(F)F)c2)cn1.Cc1cn(-c2cc([N+](=O)[O-])cc(C(F)(F)F)c2)cn1
InChIInChI=1S/2C11H8F3N3O2.2CH4/c2*1-7-5-16(6-15-7)9-2-8(11(12,13)14)3-10(4-9)17(18)19;;/h2*2-6H,1H3;2*1H4
InChIKeyVLSVTORUFQVTOM-UHFFFAOYSA-N
MW574.48 g/mol
LogP7.49
Rot. Bonds4

About methane;bis(4-methyl-1-[3-nitro-5-(trifluoromethyl)phenyl]imidazole)

methane;bis(4-methyl-1-[3-nitro-5-(trifluoromethyl)phenyl]imidazole) (PubChem CID 161333596) has the molecular formula C24H24F6N6O4 and a molecular weight of 574.48 g/mol. Its IUPAC name is methane;bis(4-methyl-1-[3-nitro-5-(trifluoromethyl)phenyl]imidazole).

Molecular Properties

Compound Namemethane;bis(4-methyl-1-[3-nitro-5-(trifluoromethyl)phenyl]imidazole)
PubChem CID161333596
Molecular FormulaC24H24F6N6O4
Molecular Weight574.48 g/mol
Exact Mass574.18
IUPAC Namemethane;bis(4-methyl-1-[3-nitro-5-(trifluoromethyl)phenyl]imidazole)
SMILESC.C.Cc1cn(-c2cc([N+](=O)[O-])cc(C(F)(F)F)c2)cn1.Cc1cn(-c2cc([N+](=O)[O-])cc(C(F)(F)F)c2)cn1
InChIInChI=1S/2C11H8F3N3O2.2CH4/c2*1-7-5-16(6-15-7)9-2-8(11(12,13)14)3-10(4-9)17(18)19;;/h2*2-6H,1H3;2*1H4
InChIKeyVLSVTORUFQVTOM-UHFFFAOYSA-N
XLogP7.49
TPSA121.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.48
LogP ≤ 57.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of methane;bis(4-methyl-1-[3-nitro-5-(trifluoromethyl)phenyl]imidazole)?
The IUPAC name of methane;bis(4-methyl-1-[3-nitro-5-(trifluoromethyl)phenyl]imidazole) (CID 161333596) is methane;bis(4-methyl-1-[3-nitro-5-(trifluoromethyl)phenyl]imidazole).
What is the SMILES notation for methane;bis(4-methyl-1-[3-nitro-5-(trifluoromethyl)phenyl]imidazole)?
The canonical SMILES for methane;bis(4-methyl-1-[3-nitro-5-(trifluoromethyl)phenyl]imidazole) is C.C.Cc1cn(-c2cc([N+](=O)[O-])cc(C(F)(F)F)c2)cn1.Cc1cn(-c2cc([N+](=O)[O-])cc(C(F)(F)F)c2)cn1.
What is the InChIKey of methane;bis(4-methyl-1-[3-nitro-5-(trifluoromethyl)phenyl]imidazole)?
The InChIKey is VLSVTORUFQVTOM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C11H8F3N3O2.2CH4/c2*1-7-5-16(6-15-7)9-2-8(11(12,13)14)3-10(4-9)17(18)19;;/h2*2-6H,1H3;2*1H4.
What are the key properties of methane;bis(4-methyl-1-[3-nitro-5-(trifluoromethyl)phenyl]imidazole)?
methane;bis(4-methyl-1-[3-nitro-5-(trifluoromethyl)phenyl]imidazole) has a molecular weight of 574.48 g/mol, XLogP of 7.49, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methane;bis(4-methyl-1-[3-nitro-5-(trifluoromethyl)phenyl]imidazole) is sourced from PubChem (CID 161333596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).