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

C12H14F2N2O3 — CID 24702400

IUPAC2-amino-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-methylbutanamide
SMILESCC(C)C(N)C(=O)Nc1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C12H14F2N2O3/c1-6(2)10(15)11(17)16-7-3-4-8-9(5-7)19-12(13,14)18-8/h3-6,10H,15H2,1-2H3,(H,16,17)
InChIKeyUDOAIAQIGWNBKQ-UHFFFAOYSA-N
MW272.25 g/mol
LogP1.93
Rot. Bonds3

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

2-amino-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-methylbutanamide (PubChem CID 24702400) has the molecular formula C12H14F2N2O3 and a molecular weight of 272.25 g/mol. Its IUPAC name is 2-amino-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-methylbutanamide.

Molecular Properties

Compound Name2-amino-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-methylbutanamide
PubChem CID24702400
Molecular FormulaC12H14F2N2O3
Molecular Weight272.25 g/mol
Exact Mass272.10
IUPAC Name2-amino-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-methylbutanamide
SMILESCC(C)C(N)C(=O)Nc1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C12H14F2N2O3/c1-6(2)10(15)11(17)16-7-3-4-8-9(5-7)19-12(13,14)18-8/h3-6,10H,15H2,1-2H3,(H,16,17)
InChIKeyUDOAIAQIGWNBKQ-UHFFFAOYSA-N
XLogP1.93
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.25
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-methylbutanamide;hydrochloride
CID 119273486
2-amino-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3,3-dimethylbutanamide
CID 76892326
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylsulfonylpropanamide
CID 51080513
3-amino-N-(2,2-difluoro-1,3-benzodioxol-5-yl)butanamide;hydrochloride
CID 119693705
2-amino-N-(2,2-dimethyl-1,3-benzodioxol-5-yl)propanamide
CID 43700348
3-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoylamino]butanoic acid
CID 61185302
(2R)-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-prop-2-enoxypropanamide
CID 94208875
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
methyl 2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoacetate
CID 112616624
2-bromo-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-methylpropanamide
CID 116816927

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-methylbutanamide?
The IUPAC name of 2-amino-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-methylbutanamide (CID 24702400) is 2-amino-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-methylbutanamide.
What is the SMILES notation for 2-amino-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-methylbutanamide?
The canonical SMILES for 2-amino-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-methylbutanamide is CC(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-methylbutanamide?
The InChIKey is UDOAIAQIGWNBKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2N2O3/c1-6(2)10(15)11(17)16-7-3-4-8-9(5-7)19-12(13,14)18-8/h3-6,10H,15H2,1-2H3,(H,16,17).
What are the key properties of 2-amino-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-methylbutanamide?
2-amino-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-methylbutanamide has a molecular weight of 272.25 g/mol, XLogP of 1.93, 3 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-methylbutanamide is sourced from PubChem (CID 24702400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).