1,3-bis(2,2-difluoro-1,3-benzodioxol-5-yl)urea

C15H8F4N2O5 — CID 134104922

IUPAC1,3-bis(2,2-difluoro-1,3-benzodioxol-5-yl)urea
SMILESO=C(Nc1ccc2c(c1)OC(F)(F)O2)Nc1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C15H8F4N2O5/c16-14(17)23-9-3-1-7(5-11(9)25-14)20-13(22)21-8-2-4-10-12(6-8)26-15(18,19)24-10/h1-6H,(H2,20,21,22)
InChIKeyGHMIHMIFALLLCJ-UHFFFAOYSA-N
MW372.23 g/mol
LogP3.97
Rot. Bonds2

About 1,3-bis(2,2-difluoro-1,3-benzodioxol-5-yl)urea

1,3-bis(2,2-difluoro-1,3-benzodioxol-5-yl)urea (PubChem CID 134104922) has the molecular formula C15H8F4N2O5 and a molecular weight of 372.23 g/mol. Its IUPAC name is 1,3-bis(2,2-difluoro-1,3-benzodioxol-5-yl)urea.

Molecular Properties

Compound Name1,3-bis(2,2-difluoro-1,3-benzodioxol-5-yl)urea
PubChem CID134104922
Molecular FormulaC15H8F4N2O5
Molecular Weight372.23 g/mol
Exact Mass372.04
IUPAC Name1,3-bis(2,2-difluoro-1,3-benzodioxol-5-yl)urea
SMILESO=C(Nc1ccc2c(c1)OC(F)(F)O2)Nc1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C15H8F4N2O5/c16-14(17)23-9-3-1-7(5-11(9)25-14)20-13(22)21-8-2-4-10-12(6-8)26-15(18,19)24-10/h1-6H,(H2,20,21,22)
InChIKeyGHMIHMIFALLLCJ-UHFFFAOYSA-N
XLogP3.97
TPSA78.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.23
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis(2,2-difluoro-1,3-benzodioxol-5-yl)urea?
The IUPAC name of 1,3-bis(2,2-difluoro-1,3-benzodioxol-5-yl)urea (CID 134104922) is 1,3-bis(2,2-difluoro-1,3-benzodioxol-5-yl)urea.
What is the SMILES notation for 1,3-bis(2,2-difluoro-1,3-benzodioxol-5-yl)urea?
The canonical SMILES for 1,3-bis(2,2-difluoro-1,3-benzodioxol-5-yl)urea is O=C(Nc1ccc2c(c1)OC(F)(F)O2)Nc1ccc2c(c1)OC(F)(F)O2.
What is the InChIKey of 1,3-bis(2,2-difluoro-1,3-benzodioxol-5-yl)urea?
The InChIKey is GHMIHMIFALLLCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8F4N2O5/c16-14(17)23-9-3-1-7(5-11(9)25-14)20-13(22)21-8-2-4-10-12(6-8)26-15(18,19)24-10/h1-6H,(H2,20,21,22).
What are the key properties of 1,3-bis(2,2-difluoro-1,3-benzodioxol-5-yl)urea?
1,3-bis(2,2-difluoro-1,3-benzodioxol-5-yl)urea has a molecular weight of 372.23 g/mol, XLogP of 3.97, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(2,2-difluoro-1,3-benzodioxol-5-yl)urea is sourced from PubChem (CID 134104922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).