[1-(difluoromethyl)benzimidazol-2-yl]methyl 3-bromo-4-ethoxy-5-methoxybenzoate

C19H17BrF2N2O4 — CID 16625175

IUPAC[1-(difluoromethyl)benzimidazol-2-yl]methyl 3-bromo-4-ethoxy-5-methoxybenzoate
SMILESCCOc1c(Br)cc(C(=O)OCc2nc3ccccc3n2C(F)F)cc1OC
InChIInChI=1S/C19H17BrF2N2O4/c1-3-27-17-12(20)8-11(9-15(17)26-2)18(25)28-10-16-23-13-6-4-5-7-14(13)24(16)19(21)22/h4-9,19H,3,10H2,1-2H3
InChIKeyBHJUJLSEZNFPIW-UHFFFAOYSA-N
MW455.26 g/mol
LogP4.96
Rot. Bonds7

About [1-(difluoromethyl)benzimidazol-2-yl]methyl 3-bromo-4-ethoxy-5-methoxybenzoate

[1-(difluoromethyl)benzimidazol-2-yl]methyl 3-bromo-4-ethoxy-5-methoxybenzoate (PubChem CID 16625175) has the molecular formula C19H17BrF2N2O4 and a molecular weight of 455.26 g/mol. Its IUPAC name is [1-(difluoromethyl)benzimidazol-2-yl]methyl 3-bromo-4-ethoxy-5-methoxybenzoate.

Molecular Properties

Compound Name[1-(difluoromethyl)benzimidazol-2-yl]methyl 3-bromo-4-ethoxy-5-methoxybenzoate
PubChem CID16625175
Molecular FormulaC19H17BrF2N2O4
Molecular Weight455.26 g/mol
Exact Mass454.03
IUPAC Name[1-(difluoromethyl)benzimidazol-2-yl]methyl 3-bromo-4-ethoxy-5-methoxybenzoate
SMILESCCOc1c(Br)cc(C(=O)OCc2nc3ccccc3n2C(F)F)cc1OC
InChIInChI=1S/C19H17BrF2N2O4/c1-3-27-17-12(20)8-11(9-15(17)26-2)18(25)28-10-16-23-13-6-4-5-7-14(13)24(16)19(21)22/h4-9,19H,3,10H2,1-2H3
InChIKeyBHJUJLSEZNFPIW-UHFFFAOYSA-N
XLogP4.96
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.26
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-(difluoromethyl)benzimidazol-2-yl]methyl 3-bromo-4-ethoxy-5-methoxybenzoate?
The IUPAC name of [1-(difluoromethyl)benzimidazol-2-yl]methyl 3-bromo-4-ethoxy-5-methoxybenzoate (CID 16625175) is [1-(difluoromethyl)benzimidazol-2-yl]methyl 3-bromo-4-ethoxy-5-methoxybenzoate.
What is the SMILES notation for [1-(difluoromethyl)benzimidazol-2-yl]methyl 3-bromo-4-ethoxy-5-methoxybenzoate?
The canonical SMILES for [1-(difluoromethyl)benzimidazol-2-yl]methyl 3-bromo-4-ethoxy-5-methoxybenzoate is CCOc1c(Br)cc(C(=O)OCc2nc3ccccc3n2C(F)F)cc1OC.
What is the InChIKey of [1-(difluoromethyl)benzimidazol-2-yl]methyl 3-bromo-4-ethoxy-5-methoxybenzoate?
The InChIKey is BHJUJLSEZNFPIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrF2N2O4/c1-3-27-17-12(20)8-11(9-15(17)26-2)18(25)28-10-16-23-13-6-4-5-7-14(13)24(16)19(21)22/h4-9,19H,3,10H2,1-2H3.
What are the key properties of [1-(difluoromethyl)benzimidazol-2-yl]methyl 3-bromo-4-ethoxy-5-methoxybenzoate?
[1-(difluoromethyl)benzimidazol-2-yl]methyl 3-bromo-4-ethoxy-5-methoxybenzoate has a molecular weight of 455.26 g/mol, XLogP of 4.96, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(difluoromethyl)benzimidazol-2-yl]methyl 3-bromo-4-ethoxy-5-methoxybenzoate is sourced from PubChem (CID 16625175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).