2-(dimethylamino)-4-[2-methyl-4-(trifluoromethyl)phenyl]benzo[e]benzimidazol-5-one

C21H16F3N3O — CID 134524190

IUPAC2-(dimethylamino)-4-[2-methyl-4-(trifluoromethyl)phenyl]benzo[e]benzimidazol-5-one
SMILESCc1cc(C(F)(F)F)ccc1C1=C2N=C(N(C)C)N=C2c2ccccc2C1=O
InChIInChI=1S/C21H16F3N3O/c1-11-10-12(21(22,23)24)8-9-13(11)16-18-17(25-20(26-18)27(2)3)14-6-4-5-7-15(14)19(16)28/h4-10H,1-3H3
InChIKeyRQONURUBMIPAOP-UHFFFAOYSA-N
MW383.37 g/mol
LogP4.34
Rot. Bonds1

About 2-(dimethylamino)-4-[2-methyl-4-(trifluoromethyl)phenyl]benzo[e]benzimidazol-5-one

2-(dimethylamino)-4-[2-methyl-4-(trifluoromethyl)phenyl]benzo[e]benzimidazol-5-one (PubChem CID 134524190) has the molecular formula C21H16F3N3O and a molecular weight of 383.37 g/mol. Its IUPAC name is 2-(dimethylamino)-4-[2-methyl-4-(trifluoromethyl)phenyl]benzo[e]benzimidazol-5-one.

Molecular Properties

Compound Name2-(dimethylamino)-4-[2-methyl-4-(trifluoromethyl)phenyl]benzo[e]benzimidazol-5-one
PubChem CID134524190
Molecular FormulaC21H16F3N3O
Molecular Weight383.37 g/mol
Exact Mass383.12
IUPAC Name2-(dimethylamino)-4-[2-methyl-4-(trifluoromethyl)phenyl]benzo[e]benzimidazol-5-one
SMILESCc1cc(C(F)(F)F)ccc1C1=C2N=C(N(C)C)N=C2c2ccccc2C1=O
InChIInChI=1S/C21H16F3N3O/c1-11-10-12(21(22,23)24)8-9-13(11)16-18-17(25-20(26-18)27(2)3)14-6-4-5-7-15(14)19(16)28/h4-10H,1-3H3
InChIKeyRQONURUBMIPAOP-UHFFFAOYSA-N
XLogP4.34
TPSA45.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.37
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-4-[2-methyl-4-(trifluoromethyl)phenyl]benzo[e]benzimidazol-5-one?
The IUPAC name of 2-(dimethylamino)-4-[2-methyl-4-(trifluoromethyl)phenyl]benzo[e]benzimidazol-5-one (CID 134524190) is 2-(dimethylamino)-4-[2-methyl-4-(trifluoromethyl)phenyl]benzo[e]benzimidazol-5-one.
What is the SMILES notation for 2-(dimethylamino)-4-[2-methyl-4-(trifluoromethyl)phenyl]benzo[e]benzimidazol-5-one?
The canonical SMILES for 2-(dimethylamino)-4-[2-methyl-4-(trifluoromethyl)phenyl]benzo[e]benzimidazol-5-one is Cc1cc(C(F)(F)F)ccc1C1=C2N=C(N(C)C)N=C2c2ccccc2C1=O.
What is the InChIKey of 2-(dimethylamino)-4-[2-methyl-4-(trifluoromethyl)phenyl]benzo[e]benzimidazol-5-one?
The InChIKey is RQONURUBMIPAOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N3O/c1-11-10-12(21(22,23)24)8-9-13(11)16-18-17(25-20(26-18)27(2)3)14-6-4-5-7-15(14)19(16)28/h4-10H,1-3H3.
What are the key properties of 2-(dimethylamino)-4-[2-methyl-4-(trifluoromethyl)phenyl]benzo[e]benzimidazol-5-one?
2-(dimethylamino)-4-[2-methyl-4-(trifluoromethyl)phenyl]benzo[e]benzimidazol-5-one has a molecular weight of 383.37 g/mol, XLogP of 4.34, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-4-[2-methyl-4-(trifluoromethyl)phenyl]benzo[e]benzimidazol-5-one is sourced from PubChem (CID 134524190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).