2,2,3,3-tetradeuterio-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carbonyl chloride;2,2,3,3-tetradeuterio-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid

C22H15ClF4O7 — CID 158133647

About 2,2,3,3-tetradeuterio-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carbonyl chloride;2,2,3,3-tetradeuterio-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid

2,2,3,3-tetradeuterio-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carbonyl chloride;2,2,3,3-tetradeuterio-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid (PubChem CID 158133647) has the molecular formula C22H15ClF4O7 and a molecular weight of 510.85 g/mol. Its IUPAC name is 2,2,3,3-tetradeuterio-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carbonyl chloride;2,2,3,3-tetradeuterio-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 2,2,3,3-tetradeuterio-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carbonyl chloride;2,2,3,3-tetradeuterio-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid
• PubChem CID: 158133647
• Molecular Formula: C22H15ClF4O7
• Molecular Weight: 510.85 g/mol
• Exact Mass: 510.09
• IUPAC Name: 2,2,3,3-tetradeuterio-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carbonyl chloride;2,2,3,3-tetradeuterio-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid
• SMILES: [2H]C1([2H])C([2H])([2H])C1(C(=O)Cl)c1ccc2c(c1)OC(F)(F)O2.[2H]C1([2H])C([2H])([2H])C1(C(=O)O)c1ccc2c(c1)OC(F)(F)O2
• InChI: InChI=1S/C11H7ClF2O3.C11H8F2O4/c12-9(15)10(3-4-10)6-1-2-7-8(5-6)17-11(13,14)16-7;12-11(13)16-7-2-1-6(5-8(7)17-11)10(3-4-10)9(14)15/h1-2,5H,3-4H2;1-2,5H,3-4H2,(H,14,15)/i2*3D2,4D2
• InChIKey: FTBSPTJMYLGUMW-XXQIJLCPSA-N
• XLogP: 4.93
• TPSA: 91.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.85
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3-tetradeuterio-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carbonyl chloride;2,2,3,3-tetradeuterio-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid?

The IUPAC name of 2,2,3,3-tetradeuterio-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carbonyl chloride;2,2,3,3-tetradeuterio-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid (CID 158133647) is 2,2,3,3-tetradeuterio-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carbonyl chloride;2,2,3,3-tetradeuterio-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid.

What is the SMILES notation for 2,2,3,3-tetradeuterio-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carbonyl chloride;2,2,3,3-tetradeuterio-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid?

The canonical SMILES for 2,2,3,3-tetradeuterio-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carbonyl chloride;2,2,3,3-tetradeuterio-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid is [2H]C1([2H])C([2H])([2H])C1(C(=O)Cl)c1ccc2c(c1)OC(F)(F)O2.[2H]C1([2H])C([2H])([2H])C1(C(=O)O)c1ccc2c(c1)OC(F)(F)O2.

What is the InChIKey of 2,2,3,3-tetradeuterio-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carbonyl chloride;2,2,3,3-tetradeuterio-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid?

The InChIKey is FTBSPTJMYLGUMW-XXQIJLCPSA-N. The full InChI is InChI=1S/C11H7ClF2O3.C11H8F2O4/c12-9(15)10(3-4-10)6-1-2-7-8(5-6)17-11(13,14)16-7;12-11(13)16-7-2-1-6(5-8(7)17-11)10(3-4-10)9(14)15/h1-2,5H,3-4H2;1-2,5H,3-4H2,(H,14,15)/i2*3D2,4D2.

What are the key properties of 2,2,3,3-tetradeuterio-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carbonyl chloride;2,2,3,3-tetradeuterio-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid?

2,2,3,3-tetradeuterio-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carbonyl chloride;2,2,3,3-tetradeuterio-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid has a molecular weight of 510.85 g/mol, XLogP of 4.93, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,3,3-tetradeuterio-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carbonyl chloride;2,2,3,3-tetradeuterio-1-(2,2-difluoro-1,3-benzodioxol-5-yl)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 158133647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).