2-[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-6-nitro-1H-benzimidazole

C18H12F3N5O2 — CID 150338616

IUPAC2-[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-6-nitro-1H-benzimidazole
SMILESCc1cncn1-c1cc(-c2nc3ccc([N+](=O)[O-])cc3[nH]2)cc(C(F)(F)F)c1
InChIInChI=1S/C18H12F3N5O2/c1-10-8-22-9-25(10)14-5-11(4-12(6-14)18(19,20)21)17-23-15-3-2-13(26(27)28)7-16(15)24-17/h2-9H,1H3,(H,23,24)
InChIKeyGRFDNBLQTYWWHY-UHFFFAOYSA-N
MW387.32 g/mol
LogP4.65
Rot. Bonds3

About 2-[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-6-nitro-1H-benzimidazole

2-[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-6-nitro-1H-benzimidazole (PubChem CID 150338616) has the molecular formula C18H12F3N5O2 and a molecular weight of 387.32 g/mol. Its IUPAC name is 2-[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-6-nitro-1H-benzimidazole.

Molecular Properties

Compound Name2-[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-6-nitro-1H-benzimidazole
PubChem CID150338616
Molecular FormulaC18H12F3N5O2
Molecular Weight387.32 g/mol
Exact Mass387.09
IUPAC Name2-[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-6-nitro-1H-benzimidazole
SMILESCc1cncn1-c1cc(-c2nc3ccc([N+](=O)[O-])cc3[nH]2)cc(C(F)(F)F)c1
InChIInChI=1S/C18H12F3N5O2/c1-10-8-22-9-25(10)14-5-11(4-12(6-14)18(19,20)21)17-23-15-3-2-13(26(27)28)7-16(15)24-17/h2-9H,1H3,(H,23,24)
InChIKeyGRFDNBLQTYWWHY-UHFFFAOYSA-N
XLogP4.65
TPSA89.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.32
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 2-[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-6-nitro-1H-benzimidazole?
The IUPAC name of 2-[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-6-nitro-1H-benzimidazole (CID 150338616) is 2-[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-6-nitro-1H-benzimidazole.
What is the SMILES notation for 2-[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-6-nitro-1H-benzimidazole?
The canonical SMILES for 2-[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-6-nitro-1H-benzimidazole is Cc1cncn1-c1cc(-c2nc3ccc([N+](=O)[O-])cc3[nH]2)cc(C(F)(F)F)c1.
What is the InChIKey of 2-[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-6-nitro-1H-benzimidazole?
The InChIKey is GRFDNBLQTYWWHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F3N5O2/c1-10-8-22-9-25(10)14-5-11(4-12(6-14)18(19,20)21)17-23-15-3-2-13(26(27)28)7-16(15)24-17/h2-9H,1H3,(H,23,24).
What are the key properties of 2-[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-6-nitro-1H-benzimidazole?
2-[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-6-nitro-1H-benzimidazole has a molecular weight of 387.32 g/mol, XLogP of 4.65, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(5-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-6-nitro-1H-benzimidazole is sourced from PubChem (CID 150338616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).