2-(1,3-dimethylbenzimidazol-2-ylidene)-3-oxo-4-[2-(trifluoromethyl)phenoxy]butanenitrile

C20H16F3N3O2 — CID 39014975

IUPAC2-(1,3-dimethylbenzimidazol-2-ylidene)-3-oxo-4-[2-(trifluoromethyl)phenoxy]butanenitrile
SMILESCN1C(=C(C#N)C(=O)COc2ccccc2C(F)(F)F)N(C)c2ccccc21
InChIInChI=1S/C20H16F3N3O2/c1-25-15-8-4-5-9-16(15)26(2)19(25)13(11-24)17(27)12-28-18-10-6-3-7-14(18)20(21,22)23/h3-10H,12H2,1-2H3
InChIKeyGDULQJCFUBCFLM-UHFFFAOYSA-N
MW387.36 g/mol
LogP3.97
Rot. Bonds4

About 2-(1,3-dimethylbenzimidazol-2-ylidene)-3-oxo-4-[2-(trifluoromethyl)phenoxy]butanenitrile

2-(1,3-dimethylbenzimidazol-2-ylidene)-3-oxo-4-[2-(trifluoromethyl)phenoxy]butanenitrile (PubChem CID 39014975) has the molecular formula C20H16F3N3O2 and a molecular weight of 387.36 g/mol. Its IUPAC name is 2-(1,3-dimethylbenzimidazol-2-ylidene)-3-oxo-4-[2-(trifluoromethyl)phenoxy]butanenitrile.

Molecular Properties

Compound Name2-(1,3-dimethylbenzimidazol-2-ylidene)-3-oxo-4-[2-(trifluoromethyl)phenoxy]butanenitrile
PubChem CID39014975
Molecular FormulaC20H16F3N3O2
Molecular Weight387.36 g/mol
Exact Mass387.12
IUPAC Name2-(1,3-dimethylbenzimidazol-2-ylidene)-3-oxo-4-[2-(trifluoromethyl)phenoxy]butanenitrile
SMILESCN1C(=C(C#N)C(=O)COc2ccccc2C(F)(F)F)N(C)c2ccccc21
InChIInChI=1S/C20H16F3N3O2/c1-25-15-8-4-5-9-16(15)26(2)19(25)13(11-24)17(27)12-28-18-10-6-3-7-14(18)20(21,22)23/h3-10H,12H2,1-2H3
InChIKeyGDULQJCFUBCFLM-UHFFFAOYSA-N
XLogP3.97
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.36
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dimethylbenzimidazol-2-ylidene)-3-oxo-4-[2-(trifluoromethyl)phenoxy]butanenitrile?
The IUPAC name of 2-(1,3-dimethylbenzimidazol-2-ylidene)-3-oxo-4-[2-(trifluoromethyl)phenoxy]butanenitrile (CID 39014975) is 2-(1,3-dimethylbenzimidazol-2-ylidene)-3-oxo-4-[2-(trifluoromethyl)phenoxy]butanenitrile.
What is the SMILES notation for 2-(1,3-dimethylbenzimidazol-2-ylidene)-3-oxo-4-[2-(trifluoromethyl)phenoxy]butanenitrile?
The canonical SMILES for 2-(1,3-dimethylbenzimidazol-2-ylidene)-3-oxo-4-[2-(trifluoromethyl)phenoxy]butanenitrile is CN1C(=C(C#N)C(=O)COc2ccccc2C(F)(F)F)N(C)c2ccccc21.
What is the InChIKey of 2-(1,3-dimethylbenzimidazol-2-ylidene)-3-oxo-4-[2-(trifluoromethyl)phenoxy]butanenitrile?
The InChIKey is GDULQJCFUBCFLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N3O2/c1-25-15-8-4-5-9-16(15)26(2)19(25)13(11-24)17(27)12-28-18-10-6-3-7-14(18)20(21,22)23/h3-10H,12H2,1-2H3.
What are the key properties of 2-(1,3-dimethylbenzimidazol-2-ylidene)-3-oxo-4-[2-(trifluoromethyl)phenoxy]butanenitrile?
2-(1,3-dimethylbenzimidazol-2-ylidene)-3-oxo-4-[2-(trifluoromethyl)phenoxy]butanenitrile has a molecular weight of 387.36 g/mol, XLogP of 3.97, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dimethylbenzimidazol-2-ylidene)-3-oxo-4-[2-(trifluoromethyl)phenoxy]butanenitrile is sourced from PubChem (CID 39014975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).