2,2-difluoro-1,3-benzodioxole-5-carbaldehyde;(2,2-difluoro-1,3-benzodioxol-5-yl)methanol

C16H10F4O6 — CID 158422752

IUPAC2,2-difluoro-1,3-benzodioxole-5-carbaldehyde;(2,2-difluoro-1,3-benzodioxol-5-yl)methanol
SMILESO=Cc1ccc2c(c1)OC(F)(F)O2.OCc1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C8H6F2O3.C8H4F2O3/c2*9-8(10)12-6-2-1-5(4-11)3-7(6)13-8/h1-3,11H,4H2;1-4H
InChIKeyHARKZNVMMRGHKO-UHFFFAOYSA-N
MW374.24 g/mol
LogP3.32
Rot. Bonds2

About 2,2-difluoro-1,3-benzodioxole-5-carbaldehyde;(2,2-difluoro-1,3-benzodioxol-5-yl)methanol

2,2-difluoro-1,3-benzodioxole-5-carbaldehyde;(2,2-difluoro-1,3-benzodioxol-5-yl)methanol (PubChem CID 158422752) has the molecular formula C16H10F4O6 and a molecular weight of 374.24 g/mol. Its IUPAC name is 2,2-difluoro-1,3-benzodioxole-5-carbaldehyde;(2,2-difluoro-1,3-benzodioxol-5-yl)methanol.

Molecular Properties

Compound Name2,2-difluoro-1,3-benzodioxole-5-carbaldehyde;(2,2-difluoro-1,3-benzodioxol-5-yl)methanol
PubChem CID158422752
Molecular FormulaC16H10F4O6
Molecular Weight374.24 g/mol
Exact Mass374.04
IUPAC Name2,2-difluoro-1,3-benzodioxole-5-carbaldehyde;(2,2-difluoro-1,3-benzodioxol-5-yl)methanol
SMILESO=Cc1ccc2c(c1)OC(F)(F)O2.OCc1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C8H6F2O3.C8H4F2O3/c2*9-8(10)12-6-2-1-5(4-11)3-7(6)13-8/h1-3,11H,4H2;1-4H
InChIKeyHARKZNVMMRGHKO-UHFFFAOYSA-N
XLogP3.32
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.24
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-1,3-benzodioxole-5-carbaldehyde;(2,2-difluoro-1,3-benzodioxol-5-yl)methanol?
The IUPAC name of 2,2-difluoro-1,3-benzodioxole-5-carbaldehyde;(2,2-difluoro-1,3-benzodioxol-5-yl)methanol (CID 158422752) is 2,2-difluoro-1,3-benzodioxole-5-carbaldehyde;(2,2-difluoro-1,3-benzodioxol-5-yl)methanol.
What is the SMILES notation for 2,2-difluoro-1,3-benzodioxole-5-carbaldehyde;(2,2-difluoro-1,3-benzodioxol-5-yl)methanol?
The canonical SMILES for 2,2-difluoro-1,3-benzodioxole-5-carbaldehyde;(2,2-difluoro-1,3-benzodioxol-5-yl)methanol is O=Cc1ccc2c(c1)OC(F)(F)O2.OCc1ccc2c(c1)OC(F)(F)O2.
What is the InChIKey of 2,2-difluoro-1,3-benzodioxole-5-carbaldehyde;(2,2-difluoro-1,3-benzodioxol-5-yl)methanol?
The InChIKey is HARKZNVMMRGHKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F2O3.C8H4F2O3/c2*9-8(10)12-6-2-1-5(4-11)3-7(6)13-8/h1-3,11H,4H2;1-4H.
What are the key properties of 2,2-difluoro-1,3-benzodioxole-5-carbaldehyde;(2,2-difluoro-1,3-benzodioxol-5-yl)methanol?
2,2-difluoro-1,3-benzodioxole-5-carbaldehyde;(2,2-difluoro-1,3-benzodioxol-5-yl)methanol has a molecular weight of 374.24 g/mol, XLogP of 3.32, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-1,3-benzodioxole-5-carbaldehyde;(2,2-difluoro-1,3-benzodioxol-5-yl)methanol is sourced from PubChem (CID 158422752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).