3-amino-N-(2,2-difluoro-1,3-benzodioxol-5-yl)butanamide;hydrochloride

C11H13ClF2N2O3 — CID 119693705

IUPAC3-amino-N-(2,2-difluoro-1,3-benzodioxol-5-yl)butanamide;hydrochloride
SMILESCC(N)CC(=O)Nc1ccc2c(c1)OC(F)(F)O2.Cl
InChIInChI=1S/C11H12F2N2O3.ClH/c1-6(14)4-10(16)15-7-2-3-8-9(5-7)18-11(12,13)17-8;/h2-3,5-6H,4,14H2,1H3,(H,15,16);1H
InChIKeyXTEAZSOGHCAPQZ-UHFFFAOYSA-N
MW294.69 g/mol
LogP2.11
Rot. Bonds3

About 3-amino-N-(2,2-difluoro-1,3-benzodioxol-5-yl)butanamide;hydrochloride

3-amino-N-(2,2-difluoro-1,3-benzodioxol-5-yl)butanamide;hydrochloride (PubChem CID 119693705) has the molecular formula C11H13ClF2N2O3 and a molecular weight of 294.69 g/mol. Its IUPAC name is 3-amino-N-(2,2-difluoro-1,3-benzodioxol-5-yl)butanamide;hydrochloride.

Molecular Properties

Compound Name3-amino-N-(2,2-difluoro-1,3-benzodioxol-5-yl)butanamide;hydrochloride
PubChem CID119693705
Molecular FormulaC11H13ClF2N2O3
Molecular Weight294.69 g/mol
Exact Mass294.06
IUPAC Name3-amino-N-(2,2-difluoro-1,3-benzodioxol-5-yl)butanamide;hydrochloride
SMILESCC(N)CC(=O)Nc1ccc2c(c1)OC(F)(F)O2.Cl
InChIInChI=1S/C11H12F2N2O3.ClH/c1-6(14)4-10(16)15-7-2-3-8-9(5-7)18-11(12,13)17-8;/h2-3,5-6H,4,14H2,1H3,(H,15,16);1H
InChIKeyXTEAZSOGHCAPQZ-UHFFFAOYSA-N
XLogP2.11
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.69
LogP ≤ 52.11
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)acetamide
CID 24690664
(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-methylbutanamide
CID 24702400
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]acetamide
CID 8906546
3-[(2,2-difluoro-1,3-benzodioxol-5-yl)carbamoylamino]butanoic acid
CID 61185302
2-amino-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3,3-dimethylbutanamide
CID 76892326
3-amino-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,2-dimethylpropanamide;hydrochloride
CID 119693687
6-amino-N-(2,2-difluoro-1,3-benzodioxol-5-yl)hexanamide
CID 24691510
[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl]-ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]azanium
CID 8906545
[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] (2S)-2-phenoxypropanoate
CID 7833514
3-amino-N-(3,4-difluorophenyl)butanamide
CID 60835672
[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] but-2-enoate
CID 3886925

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(2,2-difluoro-1,3-benzodioxol-5-yl)butanamide;hydrochloride?
The IUPAC name of 3-amino-N-(2,2-difluoro-1,3-benzodioxol-5-yl)butanamide;hydrochloride (CID 119693705) is 3-amino-N-(2,2-difluoro-1,3-benzodioxol-5-yl)butanamide;hydrochloride.
What is the SMILES notation for 3-amino-N-(2,2-difluoro-1,3-benzodioxol-5-yl)butanamide;hydrochloride?
The canonical SMILES for 3-amino-N-(2,2-difluoro-1,3-benzodioxol-5-yl)butanamide;hydrochloride is CC(N)CC(=O)Nc1ccc2c(c1)OC(F)(F)O2.Cl.
What is the InChIKey of 3-amino-N-(2,2-difluoro-1,3-benzodioxol-5-yl)butanamide;hydrochloride?
The InChIKey is XTEAZSOGHCAPQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2N2O3.ClH/c1-6(14)4-10(16)15-7-2-3-8-9(5-7)18-11(12,13)17-8;/h2-3,5-6H,4,14H2,1H3,(H,15,16);1H.
What are the key properties of 3-amino-N-(2,2-difluoro-1,3-benzodioxol-5-yl)butanamide;hydrochloride?
3-amino-N-(2,2-difluoro-1,3-benzodioxol-5-yl)butanamide;hydrochloride has a molecular weight of 294.69 g/mol, XLogP of 2.11, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(2,2-difluoro-1,3-benzodioxol-5-yl)butanamide;hydrochloride is sourced from PubChem (CID 119693705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).