N-[5-tert-butyl-2-(trichloromethyl)-1,3-benzodioxol-2-yl]acetamide

C14H16Cl3NO3 — CID 3104196

IUPACN-[5-tert-butyl-2-(trichloromethyl)-1,3-benzodioxol-2-yl]acetamide
SMILESCC(=O)NC1(C(Cl)(Cl)Cl)Oc2ccc(C(C)(C)C)cc2O1
InChIInChI=1S/C14H16Cl3NO3/c1-8(19)18-14(13(15,16)17)20-10-6-5-9(12(2,3)4)7-11(10)21-14/h5-7H,1-4H3,(H,18,19)
InChIKeyDPOOZJVXHIHRAD-UHFFFAOYSA-N
MW352.65 g/mol
LogP3.92
Rot. Bonds1

About N-[5-tert-butyl-2-(trichloromethyl)-1,3-benzodioxol-2-yl]acetamide

N-[5-tert-butyl-2-(trichloromethyl)-1,3-benzodioxol-2-yl]acetamide (PubChem CID 3104196) has the molecular formula C14H16Cl3NO3 and a molecular weight of 352.65 g/mol. Its IUPAC name is N-[5-tert-butyl-2-(trichloromethyl)-1,3-benzodioxol-2-yl]acetamide.

Molecular Properties

Compound NameN-[5-tert-butyl-2-(trichloromethyl)-1,3-benzodioxol-2-yl]acetamide
PubChem CID3104196
Molecular FormulaC14H16Cl3NO3
Molecular Weight352.65 g/mol
Exact Mass351.02
IUPAC NameN-[5-tert-butyl-2-(trichloromethyl)-1,3-benzodioxol-2-yl]acetamide
SMILESCC(=O)NC1(C(Cl)(Cl)Cl)Oc2ccc(C(C)(C)C)cc2O1
InChIInChI=1S/C14H16Cl3NO3/c1-8(19)18-14(13(15,16)17)20-10-6-5-9(12(2,3)4)7-11(10)21-14/h5-7H,1-4H3,(H,18,19)
InChIKeyDPOOZJVXHIHRAD-UHFFFAOYSA-N
XLogP3.92
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.65
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(trichloromethyl)-1,3-benzodioxol-2-yl]acetamide
CID 680707
N-[5-tert-butyl-2-(trichloromethyl)-1,3-benzodioxol-2-yl]morpholine-4-carboxamide
CID 4259610
N-[(2R)-5-tert-butyl-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-2,2,2-trifluoroacetamide
CID 1242913
N-[(2S)-5-tert-butyl-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-2,2,2-trifluoroacetamide
CID 1242914
N-(5-Tert-butyl-2-(tri-F-methyl)-1,3-benzodioxol-2-YL)-2,2,2-trifluoroacetamide
CID 5244171
methyl N-[(2S)-5-tert-butyl-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate
CID 39935489
methyl N-[(2R)-5-tert-butyl-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate
CID 39935490
methyl N-[5-tert-butyl-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]carbamate
CID 42960655
Tert-butyl 5-tert-butyl-2-(trichloromethyl)-1,3-benzodioxol-2-ylcarbamate
CID 3094825
3-(2,2-Dimethyl-1,3-benzodioxol-5-yl)-3-methylheptanamide
CID 57076570
2-Methyl-5-prop-2-enyl-1,3-benzodioxol-2-amine
CID 175884382
(2R)-5-tert-butyl-2-(trichloromethyl)-1,3-benzodioxol-2-amine
CID 821538

Frequently Asked Questions

What is the IUPAC name of N-[5-tert-butyl-2-(trichloromethyl)-1,3-benzodioxol-2-yl]acetamide?
The IUPAC name of N-[5-tert-butyl-2-(trichloromethyl)-1,3-benzodioxol-2-yl]acetamide (CID 3104196) is N-[5-tert-butyl-2-(trichloromethyl)-1,3-benzodioxol-2-yl]acetamide.
What is the SMILES notation for N-[5-tert-butyl-2-(trichloromethyl)-1,3-benzodioxol-2-yl]acetamide?
The canonical SMILES for N-[5-tert-butyl-2-(trichloromethyl)-1,3-benzodioxol-2-yl]acetamide is CC(=O)NC1(C(Cl)(Cl)Cl)Oc2ccc(C(C)(C)C)cc2O1.
What is the InChIKey of N-[5-tert-butyl-2-(trichloromethyl)-1,3-benzodioxol-2-yl]acetamide?
The InChIKey is DPOOZJVXHIHRAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16Cl3NO3/c1-8(19)18-14(13(15,16)17)20-10-6-5-9(12(2,3)4)7-11(10)21-14/h5-7H,1-4H3,(H,18,19).
What are the key properties of N-[5-tert-butyl-2-(trichloromethyl)-1,3-benzodioxol-2-yl]acetamide?
N-[5-tert-butyl-2-(trichloromethyl)-1,3-benzodioxol-2-yl]acetamide has a molecular weight of 352.65 g/mol, XLogP of 3.92, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-tert-butyl-2-(trichloromethyl)-1,3-benzodioxol-2-yl]acetamide is sourced from PubChem (CID 3104196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).