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

C14H13F6NO3 — CID 1242914

IUPACN-[(2S)-5-tert-butyl-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-2,2,2-trifluoroacetamide
SMILESCC(C)(C)c1ccc2c(c1)O[C@](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)/t14-/m0/s1
InChIKeyHUYOBJNUMHLNBX-AWEZNQCLSA-N
MW357.25 g/mol
LogP3.65
Rot. Bonds1

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

N-[(2S)-5-tert-butyl-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-2,2,2-trifluoroacetamide (PubChem CID 1242914) has the molecular formula C14H13F6NO3 and a molecular weight of 357.25 g/mol. Its IUPAC name is N-[(2S)-5-tert-butyl-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-2,2,2-trifluoroacetamide.

Molecular Properties

Compound NameN-[(2S)-5-tert-butyl-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-2,2,2-trifluoroacetamide
PubChem CID1242914
Molecular FormulaC14H13F6NO3
Molecular Weight357.25 g/mol
Exact Mass357.08
IUPAC NameN-[(2S)-5-tert-butyl-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-2,2,2-trifluoroacetamide
SMILESCC(C)(C)c1ccc2c(c1)O[C@](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)/t14-/m0/s1
InChIKeyHUYOBJNUMHLNBX-AWEZNQCLSA-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

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-5-tert-butyl-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-2,2,2-trifluoroacetamide?
The IUPAC name of N-[(2S)-5-tert-butyl-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-2,2,2-trifluoroacetamide (CID 1242914) is N-[(2S)-5-tert-butyl-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-2,2,2-trifluoroacetamide.
What is the SMILES notation for N-[(2S)-5-tert-butyl-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-2,2,2-trifluoroacetamide?
The canonical SMILES for N-[(2S)-5-tert-butyl-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-2,2,2-trifluoroacetamide is CC(C)(C)c1ccc2c(c1)O[C@](NC(=O)C(F)(F)F)(C(F)(F)F)O2.
What is the InChIKey of N-[(2S)-5-tert-butyl-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-2,2,2-trifluoroacetamide?
The InChIKey is HUYOBJNUMHLNBX-AWEZNQCLSA-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)/t14-/m0/s1.
What are the key properties of N-[(2S)-5-tert-butyl-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-2,2,2-trifluoroacetamide?
N-[(2S)-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-[(2S)-5-tert-butyl-2-(trifluoromethyl)-1,3-benzodioxol-2-yl]-2,2,2-trifluoroacetamide is sourced from PubChem (CID 1242914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).