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

C15H20F3N3O2 — CID 143370864

IUPACethane;4-methyl-1-[3-nitro-5-(trifluoromethyl)phenyl]imidazole
SMILESCC.CC.Cc1cn(-c2cc([N+](=O)[O-])cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C11H8F3N3O2.2C2H6/c1-7-5-16(6-15-7)9-2-8(11(12,13)14)3-10(4-9)17(18)19;2*1-2/h2-6H,1H3;2*1-2H3
InChIKeyLSKISXUFBLEPPR-UHFFFAOYSA-N
MW331.34 g/mol
LogP5.16
Rot. Bonds2

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

ethane;4-methyl-1-[3-nitro-5-(trifluoromethyl)phenyl]imidazole (PubChem CID 143370864) has the molecular formula C15H20F3N3O2 and a molecular weight of 331.34 g/mol. Its IUPAC name is ethane;4-methyl-1-[3-nitro-5-(trifluoromethyl)phenyl]imidazole.

Molecular Properties

Compound Nameethane;4-methyl-1-[3-nitro-5-(trifluoromethyl)phenyl]imidazole
PubChem CID143370864
Molecular FormulaC15H20F3N3O2
Molecular Weight331.34 g/mol
Exact Mass331.15
IUPAC Nameethane;4-methyl-1-[3-nitro-5-(trifluoromethyl)phenyl]imidazole
SMILESCC.CC.Cc1cn(-c2cc([N+](=O)[O-])cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C11H8F3N3O2.2C2H6/c1-7-5-16(6-15-7)9-2-8(11(12,13)14)3-10(4-9)17(18)19;2*1-2/h2-6H,1H3;2*1-2H3
InChIKeyLSKISXUFBLEPPR-UHFFFAOYSA-N
XLogP5.16
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.34
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 ethane;4-methyl-1-[3-nitro-5-(trifluoromethyl)phenyl]imidazole?
The IUPAC name of ethane;4-methyl-1-[3-nitro-5-(trifluoromethyl)phenyl]imidazole (CID 143370864) is ethane;4-methyl-1-[3-nitro-5-(trifluoromethyl)phenyl]imidazole.
What is the SMILES notation for ethane;4-methyl-1-[3-nitro-5-(trifluoromethyl)phenyl]imidazole?
The canonical SMILES for ethane;4-methyl-1-[3-nitro-5-(trifluoromethyl)phenyl]imidazole is CC.CC.Cc1cn(-c2cc([N+](=O)[O-])cc(C(F)(F)F)c2)cn1.
What is the InChIKey of ethane;4-methyl-1-[3-nitro-5-(trifluoromethyl)phenyl]imidazole?
The InChIKey is LSKISXUFBLEPPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F3N3O2.2C2H6/c1-7-5-16(6-15-7)9-2-8(11(12,13)14)3-10(4-9)17(18)19;2*1-2/h2-6H,1H3;2*1-2H3.
What are the key properties of ethane;4-methyl-1-[3-nitro-5-(trifluoromethyl)phenyl]imidazole?
ethane;4-methyl-1-[3-nitro-5-(trifluoromethyl)phenyl]imidazole has a molecular weight of 331.34 g/mol, XLogP of 5.16, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-methyl-1-[3-nitro-5-(trifluoromethyl)phenyl]imidazole is sourced from PubChem (CID 143370864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).