1-but-3-enyl-5-(trifluoromethyl)benzimidazole

C12H11F3N2 — CID 163819778

IUPAC1-but-3-enyl-5-(trifluoromethyl)benzimidazole
SMILESC=CCCn1cnc2cc(C(F)(F)F)ccc21
InChIInChI=1S/C12H11F3N2/c1-2-3-6-17-8-16-10-7-9(12(13,14)15)4-5-11(10)17/h2,4-5,7-8H,1,3,6H2
InChIKeyNUJPQXYTDFURCU-UHFFFAOYSA-N
MW240.23 g/mol
LogP3.63
Rot. Bonds3

About 1-but-3-enyl-5-(trifluoromethyl)benzimidazole

1-but-3-enyl-5-(trifluoromethyl)benzimidazole (PubChem CID 163819778) has the molecular formula C12H11F3N2 and a molecular weight of 240.23 g/mol. Its IUPAC name is 1-but-3-enyl-5-(trifluoromethyl)benzimidazole.

Molecular Properties

Compound Name1-but-3-enyl-5-(trifluoromethyl)benzimidazole
PubChem CID163819778
Molecular FormulaC12H11F3N2
Molecular Weight240.23 g/mol
Exact Mass240.09
IUPAC Name1-but-3-enyl-5-(trifluoromethyl)benzimidazole
SMILESC=CCCn1cnc2cc(C(F)(F)F)ccc21
InChIInChI=1S/C12H11F3N2/c1-2-3-6-17-8-16-10-7-9(12(13,14)15)4-5-11(10)17/h2,4-5,7-8H,1,3,6H2
InChIKeyNUJPQXYTDFURCU-UHFFFAOYSA-N
XLogP3.63
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.23
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-prop-2-ynyl-5-(trifluoromethyl)benzimidazole
CID 134298689
6-chloro-1-prop-2-enylbenzimidazole-5-carbonitrile;1-prop-2-enyl-5-(trifluoromethyl)benzimidazole
CID 67924956
2-(5-tert-butylbenzimidazol-1-yl)ethanol
CID 176701659
5,6-difluoro-1-pent-4-enylbenzimidazole
CID 115644249
1-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)benzimidazole
CID 91474123
1-[2-bromo-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)benzimidazole
CID 44604521
N-[(1-propylbenzimidazol-5-yl)methyl]-4-(trifluoromethyl)benzamide
CID 50844722
1-hept-6-enyl-5,6-dimethylbenzimidazole
CID 107010217
6-chloro-1-prop-2-enyl-5-(trifluoromethyl)benzimidazole
CID 22342371
5-isocyano-1-prop-2-enylbenzimidazole
CID 140846077
1,1-difluoro-1-(1-methylbenzimidazol-5-yl)propan-2-amine
CID 116839318
1-butyl-5-fluorobenzimidazole
CID 134239298

Frequently Asked Questions

What is the IUPAC name of 1-but-3-enyl-5-(trifluoromethyl)benzimidazole?
The IUPAC name of 1-but-3-enyl-5-(trifluoromethyl)benzimidazole (CID 163819778) is 1-but-3-enyl-5-(trifluoromethyl)benzimidazole.
What is the SMILES notation for 1-but-3-enyl-5-(trifluoromethyl)benzimidazole?
The canonical SMILES for 1-but-3-enyl-5-(trifluoromethyl)benzimidazole is C=CCCn1cnc2cc(C(F)(F)F)ccc21.
What is the InChIKey of 1-but-3-enyl-5-(trifluoromethyl)benzimidazole?
The InChIKey is NUJPQXYTDFURCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N2/c1-2-3-6-17-8-16-10-7-9(12(13,14)15)4-5-11(10)17/h2,4-5,7-8H,1,3,6H2.
What are the key properties of 1-but-3-enyl-5-(trifluoromethyl)benzimidazole?
1-but-3-enyl-5-(trifluoromethyl)benzimidazole has a molecular weight of 240.23 g/mol, XLogP of 3.63, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-3-enyl-5-(trifluoromethyl)benzimidazole is sourced from PubChem (CID 163819778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).