N-[5-tert-butyl-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-2,2,2-trifluoroacetamide

C14H13F6NO3 — CID 5244171

IUPACN-[5-tert-butyl-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-2,2,2-trifluoroacetamide
SMILESCC(C)(C)c1ccc2c(c1)OC(NC(=O)C(F)(F)F)(C(F)(F)F)O2
InChIInChI=1S/C14H13F6NO3/c1-11(2,3)7-4-5-8-9(6-7)24-14(23-8,13(18,19)20)21-10(22)12(15,16)17/h4-6H,1-3H3,(H,21,22)
InChIKeyHUYOBJNUMHLNBX-UHFFFAOYSA-N
MW357.25 g/mol
LogP3.65
Rot. Bonds1

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

N-[5-tert-butyl-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-2,2,2-trifluoroacetamide (PubChem CID 5244171) has the molecular formula C14H13F6NO3 and a molecular weight of 357.25 g/mol. Its IUPAC name is N-[5-tert-butyl-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[5-tert-butyl-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-2,2,2-trifluoroacetamide
PubChem CID5244171
Molecular FormulaC14H13F6NO3
Molecular Weight357.25 g/mol
Exact Mass357.08
IUPAC NameN-[5-tert-butyl-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-2,2,2-trifluoroacetamide
SMILESCC(C)(C)c1ccc2c(c1)OC(NC(=O)C(F)(F)F)(C(F)(F)F)O2
InChIInChI=1S/C14H13F6NO3/c1-11(2,3)7-4-5-8-9(6-7)24-14(23-8,13(18,19)20)21-10(22)12(15,16)17/h4-6H,1-3H3,(H,21,22)
InChIKeyHUYOBJNUMHLNBX-UHFFFAOYSA-N
XLogP3.65
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.25
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-[5-tert-butyl-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-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

Related Compounds

4-Methylphenyl 2-(trifluoromethyl)-1,3-benzodioxol-2-ylcarbamate
CID 680700
1-(5-(Tert-butyl)-2-(trifluoromethyl)benzo[d][1,3]dioxol-2-yl)-3-(3-methoxypropyl)urea
CID 3431414
N-(5-(tert-butyl)-2-(trichloromethyl)benzo[d][1,3]dioxol-2-yl)acetamide
CID 3104196
N-[1-(1,3-Benzodioxol-5-yl)-2-methylpropan-2-yl]-2,2,3,3,3-pentafluoropropanamide
CID 91733384
5-Tert-butyl-2,2-difluoro-1,3-benzodioxole
CID 20774153
N-[2-(2,2-dimethyl-1,3-benzodioxol-5-yl)ethyl]-2,2,2-trifluoroacetamide
CID 45279611
N-[2-(2,2-dimethyl-1,3-benzodioxol-5-yl)ethyl]-2,2-difluoropropanamide
CID 59273311
5-tert-butyl-N-(trifluoromethyl)-1,3-benzodioxol-2-imine
CID 68145546
2,2-Difluoro-5-(2-methylbutan-2-yl)-1,3-benzodioxole
CID 70939937
1,3-Benzodioxole-5-acetonitrile,2,2-difluoro-alpha,alpha-dimethyl-
CID 116989005
2-(2,2-Difluoro-1,3-benzodioxol-5-yl)-2-methylbutanenitrile
CID 117698163
5-Tert-butyl-2-fluoro-2-methyl-1,3-benzodioxole
CID 129133712

Frequently Asked Questions

What is the IUPAC name of N-[5-tert-butyl-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[5-tert-butyl-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-2,2,2-trifluoroacetamide (CID 5244171) is N-[5-tert-butyl-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[5-tert-butyl-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[5-tert-butyl-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-2,2,2-trifluoroacetamide is CC(C)(C)c1ccc2c(c1)OC(NC(=O)C(F)(F)F)(C(F)(F)F)O2.
What is the InChIKey of N-[5-tert-butyl-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-2,2,2-trifluoroacetamide?
The InChIKey is HUYOBJNUMHLNBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F6NO3/c1-11(2,3)7-4-5-8-9(6-7)24-14(23-8,13(18,19)20)21-10(22)12(15,16)17/h4-6H,1-3H3,(H,21,22).
What are the key properties of N-[5-tert-butyl-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-2,2,2-trifluoroacetamide?
N-[5-tert-butyl-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-2,2,2-trifluoroacetamide has a molecular weight of 357.25 g/mol, XLogP of 3.65, 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-(trifluoromethyl)-1,3-benzodioxol-2-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 5244171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).