N-[2-(trichloromethyl)-1,3-benzodioxol-2-yl]acetamide

C10H8Cl3NO3 — CID 680707

IUPACN-[2-(trichloromethyl)-1,3-benzodioxol-2-yl]acetamide
SMILESCC(=O)NC1(C(Cl)(Cl)Cl)Oc2ccccc2O1
InChIInChI=1S/C10H8Cl3NO3/c1-6(15)14-10(9(11,12)13)16-7-4-2-3-5-8(7)17-10/h2-5H,1H3,(H,14,15)
InChIKeyCWHHPFDSGQSUGQ-UHFFFAOYSA-N
MW296.54 g/mol
LogP2.62
Rot. Bonds1

About N-[2-(trichloromethyl)-1,3-benzodioxol-2-yl]acetamide

N-[2-(trichloromethyl)-1,3-benzodioxol-2-yl]acetamide (PubChem CID 680707) has the molecular formula C10H8Cl3NO3 and a molecular weight of 296.54 g/mol. Its IUPAC name is N-[2-(trichloromethyl)-1,3-benzodioxol-2-yl]acetamide.

Molecular Properties

Compound NameN-[2-(trichloromethyl)-1,3-benzodioxol-2-yl]acetamide
PubChem CID680707
Molecular FormulaC10H8Cl3NO3
Molecular Weight296.54 g/mol
Exact Mass294.96
IUPAC NameN-[2-(trichloromethyl)-1,3-benzodioxol-2-yl]acetamide
SMILESCC(=O)NC1(C(Cl)(Cl)Cl)Oc2ccccc2O1
InChIInChI=1S/C10H8Cl3NO3/c1-6(15)14-10(9(11,12)13)16-7-4-2-3-5-8(7)17-10/h2-5H,1H3,(H,14,15)
InChIKeyCWHHPFDSGQSUGQ-UHFFFAOYSA-N
XLogP2.62
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.54
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(trichloromethyl)-1,3-benzodioxol-2-yl]acetamide?
The IUPAC name of N-[2-(trichloromethyl)-1,3-benzodioxol-2-yl]acetamide (CID 680707) is N-[2-(trichloromethyl)-1,3-benzodioxol-2-yl]acetamide.
What is the SMILES notation for N-[2-(trichloromethyl)-1,3-benzodioxol-2-yl]acetamide?
The canonical SMILES for N-[2-(trichloromethyl)-1,3-benzodioxol-2-yl]acetamide is CC(=O)NC1(C(Cl)(Cl)Cl)Oc2ccccc2O1.
What is the InChIKey of N-[2-(trichloromethyl)-1,3-benzodioxol-2-yl]acetamide?
The InChIKey is CWHHPFDSGQSUGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8Cl3NO3/c1-6(15)14-10(9(11,12)13)16-7-4-2-3-5-8(7)17-10/h2-5H,1H3,(H,14,15).
What are the key properties of N-[2-(trichloromethyl)-1,3-benzodioxol-2-yl]acetamide?
N-[2-(trichloromethyl)-1,3-benzodioxol-2-yl]acetamide has a molecular weight of 296.54 g/mol, XLogP of 2.62, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(trichloromethyl)-1,3-benzodioxol-2-yl]acetamide is sourced from PubChem (CID 680707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).