3-but-3-enyl-4-methyl-5-(trifluoromethyl)-3a,4-dihydrobenzimidazole

C13H15F3N2 — CID 146593644

IUPAC3-but-3-enyl-4-methyl-5-(trifluoromethyl)-3a,4-dihydrobenzimidazole
SMILESC=CCCN1C=NC2=CC=C(C(F)(F)F)C(C)C21
InChIInChI=1S/C13H15F3N2/c1-3-4-7-18-8-17-11-6-5-10(13(14,15)16)9(2)12(11)18/h3,5-6,8-9,12H,1,4,7H2,2H3
InChIKeyYWWZLAXTHBZYMU-UHFFFAOYSA-N
MW256.27 g/mol
LogP3.30
Rot. Bonds3

About 3-but-3-enyl-4-methyl-5-(trifluoromethyl)-3a,4-dihydrobenzimidazole

3-but-3-enyl-4-methyl-5-(trifluoromethyl)-3a,4-dihydrobenzimidazole (PubChem CID 146593644) has the molecular formula C13H15F3N2 and a molecular weight of 256.27 g/mol. Its IUPAC name is 3-but-3-enyl-4-methyl-5-(trifluoromethyl)-3a,4-dihydrobenzimidazole.

Molecular Properties

Compound Name3-but-3-enyl-4-methyl-5-(trifluoromethyl)-3a,4-dihydrobenzimidazole
PubChem CID146593644
Molecular FormulaC13H15F3N2
Molecular Weight256.27 g/mol
Exact Mass256.12
IUPAC Name3-but-3-enyl-4-methyl-5-(trifluoromethyl)-3a,4-dihydrobenzimidazole
SMILESC=CCCN1C=NC2=CC=C(C(F)(F)F)C(C)C21
InChIInChI=1S/C13H15F3N2/c1-3-4-7-18-8-17-11-6-5-10(13(14,15)16)9(2)12(11)18/h3,5-6,8-9,12H,1,4,7H2,2H3
InChIKeyYWWZLAXTHBZYMU-UHFFFAOYSA-N
XLogP3.30
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.27
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-but-3-enyl-4-methyl-5-(trifluoromethyl)-3a,4-dihydrobenzimidazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-but-3-enyl-4-methyl-5-(trifluoromethyl)-3a,4-dihydrobenzimidazole?
The IUPAC name of 3-but-3-enyl-4-methyl-5-(trifluoromethyl)-3a,4-dihydrobenzimidazole (CID 146593644) is 3-but-3-enyl-4-methyl-5-(trifluoromethyl)-3a,4-dihydrobenzimidazole.
What is the SMILES notation for 3-but-3-enyl-4-methyl-5-(trifluoromethyl)-3a,4-dihydrobenzimidazole?
The canonical SMILES for 3-but-3-enyl-4-methyl-5-(trifluoromethyl)-3a,4-dihydrobenzimidazole is C=CCCN1C=NC2=CC=C(C(F)(F)F)C(C)C21.
What is the InChIKey of 3-but-3-enyl-4-methyl-5-(trifluoromethyl)-3a,4-dihydrobenzimidazole?
The InChIKey is YWWZLAXTHBZYMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2/c1-3-4-7-18-8-17-11-6-5-10(13(14,15)16)9(2)12(11)18/h3,5-6,8-9,12H,1,4,7H2,2H3.
What are the key properties of 3-but-3-enyl-4-methyl-5-(trifluoromethyl)-3a,4-dihydrobenzimidazole?
3-but-3-enyl-4-methyl-5-(trifluoromethyl)-3a,4-dihydrobenzimidazole has a molecular weight of 256.27 g/mol, XLogP of 3.30, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-3-enyl-4-methyl-5-(trifluoromethyl)-3a,4-dihydrobenzimidazole is sourced from PubChem (CID 146593644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).