methyl 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-(difluoromethyl)benzimidazole-5-carboxylate

C18H12F4N2O4 — CID 130277501

IUPACmethyl 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-(difluoromethyl)benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)nc(C(F)F)n2Cc1cccc2c1OC(F)(F)O2
InChIInChI=1S/C18H12F4N2O4/c1-26-17(25)9-5-6-12-11(7-9)23-16(15(19)20)24(12)8-10-3-2-4-13-14(10)28-18(21,22)27-13/h2-7,15H,8H2,1H3
InChIKeyVYFDQNCFJVFGLU-UHFFFAOYSA-N
MW396.30 g/mol
LogP4.13
Rot. Bonds4

About methyl 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-(difluoromethyl)benzimidazole-5-carboxylate

methyl 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-(difluoromethyl)benzimidazole-5-carboxylate (PubChem CID 130277501) has the molecular formula C18H12F4N2O4 and a molecular weight of 396.30 g/mol. Its IUPAC name is methyl 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-(difluoromethyl)benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-(difluoromethyl)benzimidazole-5-carboxylate
PubChem CID130277501
Molecular FormulaC18H12F4N2O4
Molecular Weight396.30 g/mol
Exact Mass396.07
IUPAC Namemethyl 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-(difluoromethyl)benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)nc(C(F)F)n2Cc1cccc2c1OC(F)(F)O2
InChIInChI=1S/C18H12F4N2O4/c1-26-17(25)9-5-6-12-11(7-9)23-16(15(19)20)24(12)8-10-3-2-4-13-14(10)28-18(21,22)27-13/h2-7,15H,8H2,1H3
InChIKeyVYFDQNCFJVFGLU-UHFFFAOYSA-N
XLogP4.13
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.30
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-(difluoromethyl)benzimidazole-5-carboxylate?
The IUPAC name of methyl 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-(difluoromethyl)benzimidazole-5-carboxylate (CID 130277501) is methyl 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-(difluoromethyl)benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-(difluoromethyl)benzimidazole-5-carboxylate?
The canonical SMILES for methyl 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-(difluoromethyl)benzimidazole-5-carboxylate is COC(=O)c1ccc2c(c1)nc(C(F)F)n2Cc1cccc2c1OC(F)(F)O2.
What is the InChIKey of methyl 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-(difluoromethyl)benzimidazole-5-carboxylate?
The InChIKey is VYFDQNCFJVFGLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F4N2O4/c1-26-17(25)9-5-6-12-11(7-9)23-16(15(19)20)24(12)8-10-3-2-4-13-14(10)28-18(21,22)27-13/h2-7,15H,8H2,1H3.
What are the key properties of methyl 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-(difluoromethyl)benzimidazole-5-carboxylate?
methyl 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-(difluoromethyl)benzimidazole-5-carboxylate has a molecular weight of 396.30 g/mol, XLogP of 4.13, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-2-(difluoromethyl)benzimidazole-5-carboxylate is sourced from PubChem (CID 130277501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).