4-nitro-2-phenyl-6-(trifluoromethyl)-1H-benzimidazole

C14H8F3N3O2 — CID 10913822

IUPAC4-nitro-2-phenyl-6-(trifluoromethyl)-1H-benzimidazole
SMILESO=[N+]([O-])c1cc(C(F)(F)F)cc2[nH]c(-c3ccccc3)nc12
InChIInChI=1S/C14H8F3N3O2/c15-14(16,17)9-6-10-12(11(7-9)20(21)22)19-13(18-10)8-4-2-1-3-5-8/h1-7H,(H,18,19)
InChIKeyVOCORPCQHKUDCX-UHFFFAOYSA-N
MW307.23 g/mol
LogP4.16
Rot. Bonds2

About 4-nitro-2-phenyl-6-(trifluoromethyl)-1H-benzimidazole

4-nitro-2-phenyl-6-(trifluoromethyl)-1H-benzimidazole (PubChem CID 10913822) has the molecular formula C14H8F3N3O2 and a molecular weight of 307.23 g/mol. Its IUPAC name is 4-nitro-2-phenyl-6-(trifluoromethyl)-1H-benzimidazole.

Molecular Properties

Compound Name4-nitro-2-phenyl-6-(trifluoromethyl)-1H-benzimidazole
PubChem CID10913822
Molecular FormulaC14H8F3N3O2
Molecular Weight307.23 g/mol
Exact Mass307.06
IUPAC Name4-nitro-2-phenyl-6-(trifluoromethyl)-1H-benzimidazole
SMILESO=[N+]([O-])c1cc(C(F)(F)F)cc2[nH]c(-c3ccccc3)nc12
InChIInChI=1S/C14H8F3N3O2/c15-14(16,17)9-6-10-12(11(7-9)20(21)22)19-13(18-10)8-4-2-1-3-5-8/h1-7H,(H,18,19)
InChIKeyVOCORPCQHKUDCX-UHFFFAOYSA-N
XLogP4.16
TPSA71.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.23
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

2-(4-methoxyphenyl)-4-nitro-6-(trifluoromethyl)-1H-benzimidazole
CID 10871431
4-nitro-2-phenyl-1H-benzimidazole
CID 3495719
4-nitro-6-(trifluoromethyl)-2-[4-[3-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-1H-benzimidazole
CID 10072934
CID 91599633
CID 91599633
2-(4-chlorophenyl)-5-nitro-4-phenyl-1H-benzimidazole
CID 67701808
5,7-dinitro-3-phenyl-1H-quinoxalin-2-one
CID 24796801
2-[3-nitro-4-[3-(trifluoromethyl)phenoxy]phenyl]-1H-benzimidazole
CID 168553604
2-[3-fluoro-5-(trifluoromethyl)phenyl]-6-nitro-1H-benzimidazole
CID 151890532
4-[4-(4-nitro-1H-benzimidazol-2-yl)-2-(trifluoromethyl)phenyl]morpholine
CID 151194790
2-iodo-1,3-dinitro-5-(trifluoromethyl)benzene
CID 141165200
1-(2-nitrophenyl)-N-(2-phenyl-3H-benzimidazol-5-yl)methanimine
CID 4067599
2-methyl-3-nitro-5-[3-(trifluoromethyl)phenyl]-1H-pyrrole
CID 174962946

Frequently Asked Questions

What is the IUPAC name of 4-nitro-2-phenyl-6-(trifluoromethyl)-1H-benzimidazole?
The IUPAC name of 4-nitro-2-phenyl-6-(trifluoromethyl)-1H-benzimidazole (CID 10913822) is 4-nitro-2-phenyl-6-(trifluoromethyl)-1H-benzimidazole.
What is the SMILES notation for 4-nitro-2-phenyl-6-(trifluoromethyl)-1H-benzimidazole?
The canonical SMILES for 4-nitro-2-phenyl-6-(trifluoromethyl)-1H-benzimidazole is O=[N+]([O-])c1cc(C(F)(F)F)cc2[nH]c(-c3ccccc3)nc12.
What is the InChIKey of 4-nitro-2-phenyl-6-(trifluoromethyl)-1H-benzimidazole?
The InChIKey is VOCORPCQHKUDCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8F3N3O2/c15-14(16,17)9-6-10-12(11(7-9)20(21)22)19-13(18-10)8-4-2-1-3-5-8/h1-7H,(H,18,19).
What are the key properties of 4-nitro-2-phenyl-6-(trifluoromethyl)-1H-benzimidazole?
4-nitro-2-phenyl-6-(trifluoromethyl)-1H-benzimidazole has a molecular weight of 307.23 g/mol, XLogP of 4.16, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-2-phenyl-6-(trifluoromethyl)-1H-benzimidazole is sourced from PubChem (CID 10913822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).