ethyl 4-(6-bromobenzimidazol-1-yl)-2-fluorobenzoate

C16H12BrFN2O2 — CID 22032273

IUPACethyl 4-(6-bromobenzimidazol-1-yl)-2-fluorobenzoate
SMILESCCOC(=O)c1ccc(-n2cnc3ccc(Br)cc32)cc1F
InChIInChI=1S/C16H12BrFN2O2/c1-2-22-16(21)12-5-4-11(8-13(12)18)20-9-19-14-6-3-10(17)7-15(14)20/h3-9H,2H2,1H3
InChIKeySMRRGGCQLNSYCZ-UHFFFAOYSA-N
MW363.19 g/mol
LogP4.10
Rot. Bonds3

About ethyl 4-(6-bromobenzimidazol-1-yl)-2-fluorobenzoate

ethyl 4-(6-bromobenzimidazol-1-yl)-2-fluorobenzoate (PubChem CID 22032273) has the molecular formula C16H12BrFN2O2 and a molecular weight of 363.19 g/mol. Its IUPAC name is ethyl 4-(6-bromobenzimidazol-1-yl)-2-fluorobenzoate.

Molecular Properties

Compound Nameethyl 4-(6-bromobenzimidazol-1-yl)-2-fluorobenzoate
PubChem CID22032273
Molecular FormulaC16H12BrFN2O2
Molecular Weight363.19 g/mol
Exact Mass362.01
IUPAC Nameethyl 4-(6-bromobenzimidazol-1-yl)-2-fluorobenzoate
SMILESCCOC(=O)c1ccc(-n2cnc3ccc(Br)cc32)cc1F
InChIInChI=1S/C16H12BrFN2O2/c1-2-22-16(21)12-5-4-11(8-13(12)18)20-9-19-14-6-3-10(17)7-15(14)20/h3-9H,2H2,1H3
InChIKeySMRRGGCQLNSYCZ-UHFFFAOYSA-N
XLogP4.10
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.19
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(6-bromobenzimidazol-1-yl)-2-fluorobenzoate?
The IUPAC name of ethyl 4-(6-bromobenzimidazol-1-yl)-2-fluorobenzoate (CID 22032273) is ethyl 4-(6-bromobenzimidazol-1-yl)-2-fluorobenzoate.
What is the SMILES notation for ethyl 4-(6-bromobenzimidazol-1-yl)-2-fluorobenzoate?
The canonical SMILES for ethyl 4-(6-bromobenzimidazol-1-yl)-2-fluorobenzoate is CCOC(=O)c1ccc(-n2cnc3ccc(Br)cc32)cc1F.
What is the InChIKey of ethyl 4-(6-bromobenzimidazol-1-yl)-2-fluorobenzoate?
The InChIKey is SMRRGGCQLNSYCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrFN2O2/c1-2-22-16(21)12-5-4-11(8-13(12)18)20-9-19-14-6-3-10(17)7-15(14)20/h3-9H,2H2,1H3.
What are the key properties of ethyl 4-(6-bromobenzimidazol-1-yl)-2-fluorobenzoate?
ethyl 4-(6-bromobenzimidazol-1-yl)-2-fluorobenzoate has a molecular weight of 363.19 g/mol, XLogP of 4.10, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(6-bromobenzimidazol-1-yl)-2-fluorobenzoate is sourced from PubChem (CID 22032273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).