2-amino-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3,3-dimethylbutanamide

C13H16F2N2O3 — CID 76892326

IUPAC2-amino-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3,3-dimethylbutanamide
SMILESCC(C)(C)C(N)C(=O)Nc1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C13H16F2N2O3/c1-12(2,3)10(16)11(18)17-7-4-5-8-9(6-7)20-13(14,15)19-8/h4-6,10H,16H2,1-3H3,(H,17,18)
InChIKeyPNUGIFACSMULAO-UHFFFAOYSA-N
MW286.28 g/mol
LogP2.32
Rot. Bonds2

About 2-amino-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3,3-dimethylbutanamide

2-amino-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3,3-dimethylbutanamide (PubChem CID 76892326) has the molecular formula C13H16F2N2O3 and a molecular weight of 286.28 g/mol. Its IUPAC name is 2-amino-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3,3-dimethylbutanamide.

Molecular Properties

Compound Name2-amino-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3,3-dimethylbutanamide
PubChem CID76892326
Molecular FormulaC13H16F2N2O3
Molecular Weight286.28 g/mol
Exact Mass286.11
IUPAC Name2-amino-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3,3-dimethylbutanamide
SMILESCC(C)(C)C(N)C(=O)Nc1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C13H16F2N2O3/c1-12(2,3)10(16)11(18)17-7-4-5-8-9(6-7)20-13(14,15)19-8/h4-6,10H,16H2,1-3H3,(H,17,18)
InChIKeyPNUGIFACSMULAO-UHFFFAOYSA-N
XLogP2.32
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.28
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-methylbutanamide
CID 24702400
(2S)-2-amino-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-methylbutanamide;hydrochloride
CID 119273486
2-bromo-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylpropanamide
CID 116816927
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylsulfonylpropanamide
CID 51080513
3-amino-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,2-dimethylpropanamide;hydrochloride
CID 119693687
3-amino-N-(2,2-difluoro-1,3-benzodioxol-5-yl)butanamide;hydrochloride
CID 119693705
2-amino-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(oxan-4-yl)acetamide;hydrochloride
CID 120784707
(2R)-2-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoylamino]propanoic acid
CID 78971830
2-amino-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide
CID 24690664
2-amino-N-(2,2-dimethyl-1,3-benzodioxol-5-yl)propanamide
CID 43700348
methyl 2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoacetate
CID 112616624
(2R)-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-prop-2-enoxypropanamide
CID 94208875

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3,3-dimethylbutanamide?
The IUPAC name of 2-amino-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3,3-dimethylbutanamide (CID 76892326) is 2-amino-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3,3-dimethylbutanamide.
What is the SMILES notation for 2-amino-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3,3-dimethylbutanamide?
The canonical SMILES for 2-amino-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3,3-dimethylbutanamide is CC(C)(C)C(N)C(=O)Nc1ccc2c(c1)OC(F)(F)O2.
What is the InChIKey of 2-amino-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3,3-dimethylbutanamide?
The InChIKey is PNUGIFACSMULAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N2O3/c1-12(2,3)10(16)11(18)17-7-4-5-8-9(6-7)20-13(14,15)19-8/h4-6,10H,16H2,1-3H3,(H,17,18).
What are the key properties of 2-amino-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3,3-dimethylbutanamide?
2-amino-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3,3-dimethylbutanamide has a molecular weight of 286.28 g/mol, XLogP of 2.32, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3,3-dimethylbutanamide is sourced from PubChem (CID 76892326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).