2-[3-nitro-4-[3-(trifluoromethyl)phenoxy]phenyl]-1H-benzimidazole

C20H12F3N3O3 — CID 168553604

IUPAC2-[3-nitro-4-[3-(trifluoromethyl)phenoxy]phenyl]-1H-benzimidazole
SMILESO=[N+]([O-])c1cc(-c2nc3ccccc3[nH]2)ccc1Oc1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H12F3N3O3/c21-20(22,23)13-4-3-5-14(11-13)29-18-9-8-12(10-17(18)26(27)28)19-24-15-6-1-2-7-16(15)25-19/h1-11H,(H,24,25)
InChIKeyBZHBMZUNWUUPNO-UHFFFAOYSA-N
MW399.33 g/mol
LogP5.95
Rot. Bonds4

About 2-[3-nitro-4-[3-(trifluoromethyl)phenoxy]phenyl]-1H-benzimidazole

2-[3-nitro-4-[3-(trifluoromethyl)phenoxy]phenyl]-1H-benzimidazole (PubChem CID 168553604) has the molecular formula C20H12F3N3O3 and a molecular weight of 399.33 g/mol. Its IUPAC name is 2-[3-nitro-4-[3-(trifluoromethyl)phenoxy]phenyl]-1H-benzimidazole.

Molecular Properties

Compound Name2-[3-nitro-4-[3-(trifluoromethyl)phenoxy]phenyl]-1H-benzimidazole
PubChem CID168553604
Molecular FormulaC20H12F3N3O3
Molecular Weight399.33 g/mol
Exact Mass399.08
IUPAC Name2-[3-nitro-4-[3-(trifluoromethyl)phenoxy]phenyl]-1H-benzimidazole
SMILESO=[N+]([O-])c1cc(-c2nc3ccccc3[nH]2)ccc1Oc1cccc(C(F)(F)F)c1
InChIInChI=1S/C20H12F3N3O3/c21-20(22,23)13-4-3-5-14(11-13)29-18-9-8-12(10-17(18)26(27)28)19-24-15-6-1-2-7-16(15)25-19/h1-11H,(H,24,25)
InChIKeyBZHBMZUNWUUPNO-UHFFFAOYSA-N
XLogP5.95
TPSA81.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.33
LogP ≤ 55.95
H-Bond Donors ≤ 51
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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Related Compounds

2-[4-[3-(trifluoromethyl)phenoxy]phenyl]-1H-benzimidazole
CID 68842284
2-(3-nitro-4-prop-2-enoxyphenyl)-1H-benzimidazole
CID 139201535
2-(3-nitro-4-propoxyphenyl)-1H-benzimidazole
CID 110538737
2-[3-(4-nitrophenoxy)phenyl]-1H-benzimidazole
CID 132847259
disilver;tetrakis(2-(3-nitro-4-prop-2-enoxyphenyl)-1H-benzimidazole);dinitrate
CID 139201536
4-(1H-benzimidazol-2-yl)-2-nitrophenol
CID 135696400
2-(3-phenoxyphenyl)-1H-benzimidazole
CID 1042921
1-(3-benzhydrylphenoxy)-2-nitro-4-(trifluoromethyl)benzene
CID 173321598
2-[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-3H-quinazolin-4-one
CID 137048184
2-[2-(3-tert-butylphenoxy)phenyl]-1H-benzimidazole
CID 168555310
8-nitro-5-[3-(trifluoromethyl)phenoxy]isoquinoline
CID 4795340
8-nitro-5-[3-(trifluoromethyl)phenoxy]quinoline
CID 164876680

Frequently Asked Questions

What is the IUPAC name of 2-[3-nitro-4-[3-(trifluoromethyl)phenoxy]phenyl]-1H-benzimidazole?
The IUPAC name of 2-[3-nitro-4-[3-(trifluoromethyl)phenoxy]phenyl]-1H-benzimidazole (CID 168553604) is 2-[3-nitro-4-[3-(trifluoromethyl)phenoxy]phenyl]-1H-benzimidazole.
What is the SMILES notation for 2-[3-nitro-4-[3-(trifluoromethyl)phenoxy]phenyl]-1H-benzimidazole?
The canonical SMILES for 2-[3-nitro-4-[3-(trifluoromethyl)phenoxy]phenyl]-1H-benzimidazole is O=[N+]([O-])c1cc(-c2nc3ccccc3[nH]2)ccc1Oc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[3-nitro-4-[3-(trifluoromethyl)phenoxy]phenyl]-1H-benzimidazole?
The InChIKey is BZHBMZUNWUUPNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12F3N3O3/c21-20(22,23)13-4-3-5-14(11-13)29-18-9-8-12(10-17(18)26(27)28)19-24-15-6-1-2-7-16(15)25-19/h1-11H,(H,24,25).
What are the key properties of 2-[3-nitro-4-[3-(trifluoromethyl)phenoxy]phenyl]-1H-benzimidazole?
2-[3-nitro-4-[3-(trifluoromethyl)phenoxy]phenyl]-1H-benzimidazole has a molecular weight of 399.33 g/mol, XLogP of 5.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-nitro-4-[3-(trifluoromethyl)phenoxy]phenyl]-1H-benzimidazole is sourced from PubChem (CID 168553604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).