2-amino-N-(1,3-benzodioxol-5-ylmethyl)-3,3,3-trifluoro-2-methylpropanamide

C12H13F3N2O3 — CID 79805023

IUPAC2-amino-N-(1,3-benzodioxol-5-ylmethyl)-3,3,3-trifluoro-2-methylpropanamide
SMILESCC(N)(C(=O)NCc1ccc2c(c1)OCO2)C(F)(F)F
InChIInChI=1S/C12H13F3N2O3/c1-11(16,12(13,14)15)10(18)17-5-7-2-3-8-9(4-7)20-6-19-8/h2-4H,5-6,16H2,1H3,(H,17,18)
InChIKeyDUXKDMOUWBFDNN-UHFFFAOYSA-N
MW290.24 g/mol
LogP1.31
Rot. Bonds3

About 2-amino-N-(1,3-benzodioxol-5-ylmethyl)-3,3,3-trifluoro-2-methylpropanamide

2-amino-N-(1,3-benzodioxol-5-ylmethyl)-3,3,3-trifluoro-2-methylpropanamide (PubChem CID 79805023) has the molecular formula C12H13F3N2O3 and a molecular weight of 290.24 g/mol. Its IUPAC name is 2-amino-N-(1,3-benzodioxol-5-ylmethyl)-3,3,3-trifluoro-2-methylpropanamide.

Molecular Properties

Compound Name2-amino-N-(1,3-benzodioxol-5-ylmethyl)-3,3,3-trifluoro-2-methylpropanamide
PubChem CID79805023
Molecular FormulaC12H13F3N2O3
Molecular Weight290.24 g/mol
Exact Mass290.09
IUPAC Name2-amino-N-(1,3-benzodioxol-5-ylmethyl)-3,3,3-trifluoro-2-methylpropanamide
SMILESCC(N)(C(=O)NCc1ccc2c(c1)OCO2)C(F)(F)F
InChIInChI=1S/C12H13F3N2O3/c1-11(16,12(13,14)15)10(18)17-5-7-2-3-8-9(4-7)20-6-19-8/h2-4H,5-6,16H2,1H3,(H,17,18)
InChIKeyDUXKDMOUWBFDNN-UHFFFAOYSA-N
XLogP1.31
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.24
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2,2,2-trifluoroacetamide
CID 795667
N-(1,3-benzodioxol-5-ylmethyl)-2,2,3,3,4,4,4-heptafluorobutanamide
CID 5086006
N-(1,3-benzodioxol-5-ylmethyl)-3,3-dimethylbutanamide
CID 670795
N-(1,3-benzodioxol-5-ylmethyl)-2,2-dimethyl-N'-prop-2-enylpropanediamide
CID 108957599
N-(1,3-benzodioxol-5-ylmethyl)-4-tert-butylbenzamide
CID 673797
N-(1,3-benzodioxol-5-ylmethyl)-2-(tert-butylamino)acetamide
CID 27149961
1-amino-3-(1,3-benzodioxol-5-ylmethyl)urea
CID 62905779
N'-(1,3-benzodioxol-5-ylmethyl)oxamide
CID 3122126
(2R)-2-amino-N-(1,3-benzodioxol-5-ylmethyl)propanamide
CID 78973204
N-(1,3-benzodioxol-5-ylmethyl)-3-methyl-3-(methylamino)butanamide
CID 110838246
N-(1,3-benzodioxol-5-ylmethyl)-N'-butyl-N',2,2-trimethylpropanediamide
CID 108963147
5-(1,3-benzodioxol-5-ylmethylamino)-3,3-dimethyl-5-oxopentanoate
CID 7189349

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(1,3-benzodioxol-5-ylmethyl)-3,3,3-trifluoro-2-methylpropanamide?
The IUPAC name of 2-amino-N-(1,3-benzodioxol-5-ylmethyl)-3,3,3-trifluoro-2-methylpropanamide (CID 79805023) is 2-amino-N-(1,3-benzodioxol-5-ylmethyl)-3,3,3-trifluoro-2-methylpropanamide.
What is the SMILES notation for 2-amino-N-(1,3-benzodioxol-5-ylmethyl)-3,3,3-trifluoro-2-methylpropanamide?
The canonical SMILES for 2-amino-N-(1,3-benzodioxol-5-ylmethyl)-3,3,3-trifluoro-2-methylpropanamide is CC(N)(C(=O)NCc1ccc2c(c1)OCO2)C(F)(F)F.
What is the InChIKey of 2-amino-N-(1,3-benzodioxol-5-ylmethyl)-3,3,3-trifluoro-2-methylpropanamide?
The InChIKey is DUXKDMOUWBFDNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O3/c1-11(16,12(13,14)15)10(18)17-5-7-2-3-8-9(4-7)20-6-19-8/h2-4H,5-6,16H2,1H3,(H,17,18).
What are the key properties of 2-amino-N-(1,3-benzodioxol-5-ylmethyl)-3,3,3-trifluoro-2-methylpropanamide?
2-amino-N-(1,3-benzodioxol-5-ylmethyl)-3,3,3-trifluoro-2-methylpropanamide has a molecular weight of 290.24 g/mol, XLogP of 1.31, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(1,3-benzodioxol-5-ylmethyl)-3,3,3-trifluoro-2-methylpropanamide is sourced from PubChem (CID 79805023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).