[1-(difluoromethyl)benzimidazol-2-yl]methyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate

C16H11BrF2N2O3 — CID 16624637

IUPAC[1-(difluoromethyl)benzimidazol-2-yl]methyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate
SMILESO=C(/C=C/c1ccc(Br)o1)OCc1nc2ccccc2n1C(F)F
InChIInChI=1S/C16H11BrF2N2O3/c17-13-7-5-10(24-13)6-8-15(22)23-9-14-20-11-3-1-2-4-12(11)21(14)16(18)19/h1-8,16H,9H2/b8-6+
InChIKeyAFJARWZLYXKHGK-SOFGYWHQSA-N
MW397.18 g/mol
LogP4.54
Rot. Bonds5

About [1-(difluoromethyl)benzimidazol-2-yl]methyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate

[1-(difluoromethyl)benzimidazol-2-yl]methyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate (PubChem CID 16624637) has the molecular formula C16H11BrF2N2O3 and a molecular weight of 397.18 g/mol. Its IUPAC name is [1-(difluoromethyl)benzimidazol-2-yl]methyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate.

Molecular Properties

Compound Name[1-(difluoromethyl)benzimidazol-2-yl]methyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate
PubChem CID16624637
Molecular FormulaC16H11BrF2N2O3
Molecular Weight397.18 g/mol
Exact Mass395.99
IUPAC Name[1-(difluoromethyl)benzimidazol-2-yl]methyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate
SMILESO=C(/C=C/c1ccc(Br)o1)OCc1nc2ccccc2n1C(F)F
InChIInChI=1S/C16H11BrF2N2O3/c17-13-7-5-10(24-13)6-8-15(22)23-9-14-20-11-3-1-2-4-12(11)21(14)16(18)19/h1-8,16H,9H2/b8-6+
InChIKeyAFJARWZLYXKHGK-SOFGYWHQSA-N
XLogP4.54
TPSA57.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.18
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [1-(difluoromethyl)benzimidazol-2-yl]methyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate with MolForge

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

Launch Full Analysis

Related Compounds

2-Furan-2-yl-1-furan-2-ylmethyl-1H-benzoimidazole
CID 650866
1H-Benzimidazole, 2-(5-bromo-2-furanyl)-1-methyl-
CID 665033
5-bromo-2-(5-bromofuran-2-yl)-1-methyl-1H-benzimidazole
CID 665062
1-Methyl-2-(5-methyl-2-furanyl)-1H-benzimidazole
CID 806167
1-ethyl-2-(furan-2-yl)-1H-benzo[d]imidazole
CID 962232
2-(Furan-2-yl)-1-(2-phenoxyethyl)benzimidazole
CID 800777
1,3-dibenzyl-2-(5-bromo-2-furyl)-3H-benzimidazole
CID 3113786
1-Methyl-2-[5-(piperidin-1-ylmethyl)furan-2-yl]benzimidazole
CID 665081
2-(5-Bromo-furan-2-yl)-1-(5-bromo-furan-2-ylmethyl)-1H-benzoimidazole
CID 1522262
2-[(1E)-2-(1-butylbenzimidazol-2-yl)vinyl]furan
CID 5930922
2-[(1E)-2-(1-propylbenzimidazol-2-yl)vinyl]furan
CID 5930369
2-(2-Furan-2-yl-benzoimidazol-1-yl)-1-piperidin-1-yl-ethanone
CID 648729

Frequently Asked Questions

What is the IUPAC name of [1-(difluoromethyl)benzimidazol-2-yl]methyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate?
The IUPAC name of [1-(difluoromethyl)benzimidazol-2-yl]methyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate (CID 16624637) is [1-(difluoromethyl)benzimidazol-2-yl]methyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate.
What is the SMILES notation for [1-(difluoromethyl)benzimidazol-2-yl]methyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate?
The canonical SMILES for [1-(difluoromethyl)benzimidazol-2-yl]methyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate is O=C(/C=C/c1ccc(Br)o1)OCc1nc2ccccc2n1C(F)F.
What is the InChIKey of [1-(difluoromethyl)benzimidazol-2-yl]methyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate?
The InChIKey is AFJARWZLYXKHGK-SOFGYWHQSA-N. The full InChI is InChI=1S/C16H11BrF2N2O3/c17-13-7-5-10(24-13)6-8-15(22)23-9-14-20-11-3-1-2-4-12(11)21(14)16(18)19/h1-8,16H,9H2/b8-6+.
What are the key properties of [1-(difluoromethyl)benzimidazol-2-yl]methyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate?
[1-(difluoromethyl)benzimidazol-2-yl]methyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate has a molecular weight of 397.18 g/mol, XLogP of 4.54, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(difluoromethyl)benzimidazol-2-yl]methyl (E)-3-(5-bromofuran-2-yl)prop-2-enoate is sourced from PubChem (CID 16624637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).