N-[2-(2,2-dimethyl-1,3-benzodioxol-5-yl)ethyl]-2,2,2-trifluoroacetamide

C13H14F3NO3 — CID 45279611

IUPACN-[2-(2,2-dimethyl-1,3-benzodioxol-5-yl)ethyl]-2,2,2-trifluoroacetamide
SMILESCC1(C)Oc2ccc(CCNC(=O)C(F)(F)F)cc2O1
InChIInChI=1S/C13H14F3NO3/c1-12(2)19-9-4-3-8(7-10(9)20-12)5-6-17-11(18)13(14,15)16/h3-4,7H,5-6H2,1-2H3,(H,17,18)
InChIKeyAWBNGDGONQYCFI-UHFFFAOYSA-N
MW289.25 g/mol
LogP2.41
Rot. Bonds3

About N-[2-(2,2-dimethyl-1,3-benzodioxol-5-yl)ethyl]-2,2,2-trifluoroacetamide

N-[2-(2,2-dimethyl-1,3-benzodioxol-5-yl)ethyl]-2,2,2-trifluoroacetamide (PubChem CID 45279611) has the molecular formula C13H14F3NO3 and a molecular weight of 289.25 g/mol. Its IUPAC name is N-[2-(2,2-dimethyl-1,3-benzodioxol-5-yl)ethyl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[2-(2,2-dimethyl-1,3-benzodioxol-5-yl)ethyl]-2,2,2-trifluoroacetamide
PubChem CID45279611
Molecular FormulaC13H14F3NO3
Molecular Weight289.25 g/mol
Exact Mass289.09
IUPAC NameN-[2-(2,2-dimethyl-1,3-benzodioxol-5-yl)ethyl]-2,2,2-trifluoroacetamide
SMILESCC1(C)Oc2ccc(CCNC(=O)C(F)(F)F)cc2O1
InChIInChI=1S/C13H14F3NO3/c1-12(2)19-9-4-3-8(7-10(9)20-12)5-6-17-11(18)13(14,15)16/h3-4,7H,5-6H2,1-2H3,(H,17,18)
InChIKeyAWBNGDGONQYCFI-UHFFFAOYSA-N
XLogP2.41
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.25
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[2-(2,2-dimethyl-1,3-benzodioxol-5-yl)ethyl]-2,2,2-trifluoroacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,2-dimethyl-1,3-benzodioxol-5-yl)ethyl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[2-(2,2-dimethyl-1,3-benzodioxol-5-yl)ethyl]-2,2,2-trifluoroacetamide (CID 45279611) is N-[2-(2,2-dimethyl-1,3-benzodioxol-5-yl)ethyl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[2-(2,2-dimethyl-1,3-benzodioxol-5-yl)ethyl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[2-(2,2-dimethyl-1,3-benzodioxol-5-yl)ethyl]-2,2,2-trifluoroacetamide is CC1(C)Oc2ccc(CCNC(=O)C(F)(F)F)cc2O1.
What is the InChIKey of N-[2-(2,2-dimethyl-1,3-benzodioxol-5-yl)ethyl]-2,2,2-trifluoroacetamide?
The InChIKey is AWBNGDGONQYCFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO3/c1-12(2)19-9-4-3-8(7-10(9)20-12)5-6-17-11(18)13(14,15)16/h3-4,7H,5-6H2,1-2H3,(H,17,18).
What are the key properties of N-[2-(2,2-dimethyl-1,3-benzodioxol-5-yl)ethyl]-2,2,2-trifluoroacetamide?
N-[2-(2,2-dimethyl-1,3-benzodioxol-5-yl)ethyl]-2,2,2-trifluoroacetamide has a molecular weight of 289.25 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,2-dimethyl-1,3-benzodioxol-5-yl)ethyl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 45279611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).