1-(6-amino-2,2-difluoro-7-hydroxy-1,3-benzodioxol-5-yl)ethanone

C9H7F2NO4 — CID 169152803

IUPAC1-(6-amino-2,2-difluoro-7-hydroxy-1,3-benzodioxol-5-yl)ethanone
SMILESCC(=O)c1cc2c(c(O)c1N)OC(F)(F)O2
InChIInChI=1S/C9H7F2NO4/c1-3(13)4-2-5-8(7(14)6(4)12)16-9(10,11)15-5/h2,14H,12H2,1H3
InChIKeySHCCBPGHTMPTEE-UHFFFAOYSA-N
MW231.15 g/mol
LogP1.50
Rot. Bonds1

About 1-(6-amino-2,2-difluoro-7-hydroxy-1,3-benzodioxol-5-yl)ethanone

1-(6-amino-2,2-difluoro-7-hydroxy-1,3-benzodioxol-5-yl)ethanone (PubChem CID 169152803) has the molecular formula C9H7F2NO4 and a molecular weight of 231.15 g/mol. Its IUPAC name is 1-(6-amino-2,2-difluoro-7-hydroxy-1,3-benzodioxol-5-yl)ethanone.

Molecular Properties

Compound Name1-(6-amino-2,2-difluoro-7-hydroxy-1,3-benzodioxol-5-yl)ethanone
PubChem CID169152803
Molecular FormulaC9H7F2NO4
Molecular Weight231.15 g/mol
Exact Mass231.03
IUPAC Name1-(6-amino-2,2-difluoro-7-hydroxy-1,3-benzodioxol-5-yl)ethanone
SMILESCC(=O)c1cc2c(c(O)c1N)OC(F)(F)O2
InChIInChI=1S/C9H7F2NO4/c1-3(13)4-2-5-8(7(14)6(4)12)16-9(10,11)15-5/h2,14H,12H2,1H3
InChIKeySHCCBPGHTMPTEE-UHFFFAOYSA-N
XLogP1.50
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.15
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(6-amino-2,2-difluoro-7-hydroxy-1,3-benzodioxol-5-yl)ethanone?
The IUPAC name of 1-(6-amino-2,2-difluoro-7-hydroxy-1,3-benzodioxol-5-yl)ethanone (CID 169152803) is 1-(6-amino-2,2-difluoro-7-hydroxy-1,3-benzodioxol-5-yl)ethanone.
What is the SMILES notation for 1-(6-amino-2,2-difluoro-7-hydroxy-1,3-benzodioxol-5-yl)ethanone?
The canonical SMILES for 1-(6-amino-2,2-difluoro-7-hydroxy-1,3-benzodioxol-5-yl)ethanone is CC(=O)c1cc2c(c(O)c1N)OC(F)(F)O2.
What is the InChIKey of 1-(6-amino-2,2-difluoro-7-hydroxy-1,3-benzodioxol-5-yl)ethanone?
The InChIKey is SHCCBPGHTMPTEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F2NO4/c1-3(13)4-2-5-8(7(14)6(4)12)16-9(10,11)15-5/h2,14H,12H2,1H3.
What are the key properties of 1-(6-amino-2,2-difluoro-7-hydroxy-1,3-benzodioxol-5-yl)ethanone?
1-(6-amino-2,2-difluoro-7-hydroxy-1,3-benzodioxol-5-yl)ethanone has a molecular weight of 231.15 g/mol, XLogP of 1.50, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-amino-2,2-difluoro-7-hydroxy-1,3-benzodioxol-5-yl)ethanone is sourced from PubChem (CID 169152803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).