1-(3-nitrophenyl)-2-[2-(trifluoromethyl)-3H-benzimidazol-1-ium-1-yl]ethanone

C16H11F3N3O3+ — CID 4204644

IUPAC1-(3-nitrophenyl)-2-[2-(trifluoromethyl)-3H-benzimidazol-1-ium-1-yl]ethanone
SMILESO=C(C[n+]1c(C(F)(F)F)[nH]c2ccccc21)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H10F3N3O3/c17-16(18,19)15-20-12-6-1-2-7-13(12)21(15)9-14(23)10-4-3-5-11(8-10)22(24)25/h1-8H,9H2/p+1
InChIKeyVQUWUVVBJJSASO-UHFFFAOYSA-O
MW350.28 g/mol
LogP3.27
Rot. Bonds4

About 1-(3-nitrophenyl)-2-[2-(trifluoromethyl)-3H-benzimidazol-1-ium-1-yl]ethanone

1-(3-nitrophenyl)-2-[2-(trifluoromethyl)-3H-benzimidazol-1-ium-1-yl]ethanone (PubChem CID 4204644) has the molecular formula C16H11F3N3O3+ and a molecular weight of 350.28 g/mol. Its IUPAC name is 1-(3-nitrophenyl)-2-[2-(trifluoromethyl)-3H-benzimidazol-1-ium-1-yl]ethanone.

Molecular Properties

Compound Name1-(3-nitrophenyl)-2-[2-(trifluoromethyl)-3H-benzimidazol-1-ium-1-yl]ethanone
PubChem CID4204644
Molecular FormulaC16H11F3N3O3+
Molecular Weight350.28 g/mol
Exact Mass350.07
IUPAC Name1-(3-nitrophenyl)-2-[2-(trifluoromethyl)-3H-benzimidazol-1-ium-1-yl]ethanone
SMILESO=C(C[n+]1c(C(F)(F)F)[nH]c2ccccc21)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H10F3N3O3/c17-16(18,19)15-20-12-6-1-2-7-13(12)21(15)9-14(23)10-4-3-5-11(8-10)22(24)25/h1-8H,9H2/p+1
InChIKeyVQUWUVVBJJSASO-UHFFFAOYSA-O
XLogP3.27
TPSA79.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.28
LogP ≤ 53.27
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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-(3-nitrophenyl)-2-quinolin-1-ium-1-ylethanone
CID 3991793
1-(3-nitrophenyl)-2-pyridin-1-ium-1-ylethanone iodide
CID 2768642
2-(1,3-benzothiazol-3-ium-3-yl)-1-(3-nitrophenyl)ethanone;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139744308
4,4-difluoro-1-(3-nitrophenyl)pentane-1,3-dione
CID 114249528
2-chloro-1-(3-nitrophenyl)ethanone
CID 7437
2-isoquinolin-2-ium-2-yl-1-(3-nitrophenyl)ethanone;hydrobromide
CID 126957896
1-(3-nitrophenyl)-2-[2-(trifluoromethyl)imidazolidin-2-yl]ethanone
CID 744469
azane;2-bromo-1-(3-nitrophenyl)ethanone
CID 162313108
sodium;hydride;2-hydroxy-1-(3-nitrophenyl)ethanone
CID 174839141
3-nitro-N-(2,2,2-trifluoroethoxy)benzamide
CID 81340817
2-[2-amino-3-(2-piperidin-1-ylethyl)benzimidazol-1-ium-1-yl]-1-(3-nitrophenyl)ethanone
CID 2265068
4,4-difluoro-1-(3-nitrophenyl)butane-1,3-dione
CID 43118322

Frequently Asked Questions

What is the IUPAC name of 1-(3-nitrophenyl)-2-[2-(trifluoromethyl)-3H-benzimidazol-1-ium-1-yl]ethanone?
The IUPAC name of 1-(3-nitrophenyl)-2-[2-(trifluoromethyl)-3H-benzimidazol-1-ium-1-yl]ethanone (CID 4204644) is 1-(3-nitrophenyl)-2-[2-(trifluoromethyl)-3H-benzimidazol-1-ium-1-yl]ethanone.
What is the SMILES notation for 1-(3-nitrophenyl)-2-[2-(trifluoromethyl)-3H-benzimidazol-1-ium-1-yl]ethanone?
The canonical SMILES for 1-(3-nitrophenyl)-2-[2-(trifluoromethyl)-3H-benzimidazol-1-ium-1-yl]ethanone is O=C(C[n+]1c(C(F)(F)F)[nH]c2ccccc21)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-(3-nitrophenyl)-2-[2-(trifluoromethyl)-3H-benzimidazol-1-ium-1-yl]ethanone?
The InChIKey is VQUWUVVBJJSASO-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H10F3N3O3/c17-16(18,19)15-20-12-6-1-2-7-13(12)21(15)9-14(23)10-4-3-5-11(8-10)22(24)25/h1-8H,9H2/p+1.
What are the key properties of 1-(3-nitrophenyl)-2-[2-(trifluoromethyl)-3H-benzimidazol-1-ium-1-yl]ethanone?
1-(3-nitrophenyl)-2-[2-(trifluoromethyl)-3H-benzimidazol-1-ium-1-yl]ethanone has a molecular weight of 350.28 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-nitrophenyl)-2-[2-(trifluoromethyl)-3H-benzimidazol-1-ium-1-yl]ethanone is sourced from PubChem (CID 4204644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).