(2-oxo-1,3-dihydrobenzimidazol-5-yl)-[3-(trifluoromethyl)anilino]methanediolate

C15H10F3N3O3-2 — CID 162128884

IUPAC(2-oxo-1,3-dihydrobenzimidazol-5-yl)-[3-(trifluoromethyl)anilino]methanediolate
SMILESO=c1[nH]c2ccc(C([O-])([O-])Nc3cccc(C(F)(F)F)c3)cc2[nH]1
InChIInChI=1S/C15H10F3N3O3/c16-14(17,18)8-2-1-3-10(6-8)21-15(23,24)9-4-5-11-12(7-9)20-13(22)19-11/h1-7,21H,(H2,19,20,22)/q-2
InChIKeyZIKCMXMAJFJXJT-UHFFFAOYSA-N
MW337.26 g/mol
LogP0.82
Rot. Bonds3

About (2-oxo-1,3-dihydrobenzimidazol-5-yl)-[3-(trifluoromethyl)anilino]methanediolate

(2-oxo-1,3-dihydrobenzimidazol-5-yl)-[3-(trifluoromethyl)anilino]methanediolate (PubChem CID 162128884) has the molecular formula C15H10F3N3O3-2 and a molecular weight of 337.26 g/mol. Its IUPAC name is (2-oxo-1,3-dihydrobenzimidazol-5-yl)-[3-(trifluoromethyl)anilino]methanediolate.

Molecular Properties

Compound Name(2-oxo-1,3-dihydrobenzimidazol-5-yl)-[3-(trifluoromethyl)anilino]methanediolate
PubChem CID162128884
Molecular FormulaC15H10F3N3O3-2
Molecular Weight337.26 g/mol
Exact Mass337.07
IUPAC Name(2-oxo-1,3-dihydrobenzimidazol-5-yl)-[3-(trifluoromethyl)anilino]methanediolate
SMILESO=c1[nH]c2ccc(C([O-])([O-])Nc3cccc(C(F)(F)F)c3)cc2[nH]1
InChIInChI=1S/C15H10F3N3O3/c16-14(17,18)8-2-1-3-10(6-8)21-15(23,24)9-4-5-11-12(7-9)20-13(22)19-11/h1-7,21H,(H2,19,20,22)/q-2
InChIKeyZIKCMXMAJFJXJT-UHFFFAOYSA-N
XLogP0.82
TPSA106.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.26
LogP ≤ 50.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

6-(trifluoromethyl)-1,4-dihydroquinoxaline-2,3-dione;hydrochloride
CID 140995294
6-chloro-2-oxo-N-[3-(trifluoromethyl)phenyl]-1,3-dihydrobenzimidazole-5-sulfonamide
CID 53092160
2-oxo-N-[4-(trifluoromethyl)phenyl]-1,3-dihydrobenzimidazole-5-sulfonamide
CID 110423453
6-[[3-(trifluoromethyl)anilino]methyl]-1H-pyrimidine-2,4-dione
CID 134101628
6-[3-(trifluoromethyl)anilino]-3H-1,3-benzothiazol-2-one
CID 86342396
2,3-dioxo-N-[3-[[3-(trifluoromethyl)phenyl]carbamoyl]phenyl]-1,4-dihydroquinoxaline-6-carboxamide
CID 23474550
N-[1,1,1,3,3,3-hexafluoro-2-(trifluoromethyl)propan-2-yl]-3-(trifluoromethyl)aniline
CID 15496127
N-[2-chloro-5-(trifluoromethyl)phenyl]-2-oxo-1,3-dihydrobenzimidazole-5-sulfonamide
CID 110424614
4-methyl-3-[3-(trifluoromethyl)anilino]-1H-pyridazin-6-one
CID 54766055
[2-oxo-2-[3-(trifluoromethyl)anilino]ethyl] 2,4-dioxo-1H-pyrimidine-6-carboxylate
CID 2642304
2-oxo-N-[2-propoxy-5-(trifluoromethyl)phenyl]-1,3-dihydrobenzimidazole-5-sulfonamide
CID 8582589
5-methyl-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 36704113

Frequently Asked Questions

What is the IUPAC name of (2-oxo-1,3-dihydrobenzimidazol-5-yl)-[3-(trifluoromethyl)anilino]methanediolate?
The IUPAC name of (2-oxo-1,3-dihydrobenzimidazol-5-yl)-[3-(trifluoromethyl)anilino]methanediolate (CID 162128884) is (2-oxo-1,3-dihydrobenzimidazol-5-yl)-[3-(trifluoromethyl)anilino]methanediolate.
What is the SMILES notation for (2-oxo-1,3-dihydrobenzimidazol-5-yl)-[3-(trifluoromethyl)anilino]methanediolate?
The canonical SMILES for (2-oxo-1,3-dihydrobenzimidazol-5-yl)-[3-(trifluoromethyl)anilino]methanediolate is O=c1[nH]c2ccc(C([O-])([O-])Nc3cccc(C(F)(F)F)c3)cc2[nH]1.
What is the InChIKey of (2-oxo-1,3-dihydrobenzimidazol-5-yl)-[3-(trifluoromethyl)anilino]methanediolate?
The InChIKey is ZIKCMXMAJFJXJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F3N3O3/c16-14(17,18)8-2-1-3-10(6-8)21-15(23,24)9-4-5-11-12(7-9)20-13(22)19-11/h1-7,21H,(H2,19,20,22)/q-2.
What are the key properties of (2-oxo-1,3-dihydrobenzimidazol-5-yl)-[3-(trifluoromethyl)anilino]methanediolate?
(2-oxo-1,3-dihydrobenzimidazol-5-yl)-[3-(trifluoromethyl)anilino]methanediolate has a molecular weight of 337.26 g/mol, XLogP of 0.82, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-1,3-dihydrobenzimidazol-5-yl)-[3-(trifluoromethyl)anilino]methanediolate is sourced from PubChem (CID 162128884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).