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

C13H16F2N2O3 — CID 24691510

IUPAC6-amino-N-(2,2-difluoro-1,3-benzodioxol-5-yl)hexanamide
SMILESNCCCCCC(=O)Nc1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C13H16F2N2O3/c14-13(15)19-10-6-5-9(8-11(10)20-13)17-12(18)4-2-1-3-7-16/h5-6,8H,1-4,7,16H2,(H,17,18)
InChIKeyCOMJKLUWEBVIGH-UHFFFAOYSA-N
MW286.28 g/mol
LogP2.47
Rot. Bonds6

About 6-amino-N-(2,2-difluoro-1,3-benzodioxol-5-yl)hexanamide

6-amino-N-(2,2-difluoro-1,3-benzodioxol-5-yl)hexanamide (PubChem CID 24691510) has the molecular formula C13H16F2N2O3 and a molecular weight of 286.28 g/mol. Its IUPAC name is 6-amino-N-(2,2-difluoro-1,3-benzodioxol-5-yl)hexanamide.

Molecular Properties

Compound Name6-amino-N-(2,2-difluoro-1,3-benzodioxol-5-yl)hexanamide
PubChem CID24691510
Molecular FormulaC13H16F2N2O3
Molecular Weight286.28 g/mol
Exact Mass286.11
IUPAC Name6-amino-N-(2,2-difluoro-1,3-benzodioxol-5-yl)hexanamide
SMILESNCCCCCC(=O)Nc1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C13H16F2N2O3/c14-13(15)19-10-6-5-9(8-11(10)20-13)17-12(18)4-2-1-3-7-16/h5-6,8H,1-4,7,16H2,(H,17,18)
InChIKeyCOMJKLUWEBVIGH-UHFFFAOYSA-N
XLogP2.47
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.28
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-amino-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide
CID 24690664
3-amino-N-(2,2-difluoro-1,3-benzodioxol-5-yl)butanamide;hydrochloride
CID 119693705
[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] but-2-enoate
CID 3886925
6-amino-N-(3-fluoro-4-methylphenyl)hexanamide
CID 24704997
7-amino-N-(2,3-dihydro-1-benzofuran-5-yl)heptanamide;hydrochloride
CID 119728510
3-amino-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,2-dimethylpropanamide;hydrochloride
CID 119693687
2-(azepan-1-ium-1-yl)-N-(2,2-difluoro-1,3-benzodioxol-5-yl)acetamide
CID 2461345
[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] benzoate
CID 7868398
7-amino-N-(3,4-dihydro-2H-chromen-6-yl)heptanamide
CID 119767333
6-amino-N-[4-(carbamoylamino)phenyl]hexanamide
CID 43711108
[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 7874201
[2-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-2-oxoethyl] (E)-3-(2-fluorophenyl)prop-2-enoate
CID 7485390

Frequently Asked Questions

What is the IUPAC name of 6-amino-N-(2,2-difluoro-1,3-benzodioxol-5-yl)hexanamide?
The IUPAC name of 6-amino-N-(2,2-difluoro-1,3-benzodioxol-5-yl)hexanamide (CID 24691510) is 6-amino-N-(2,2-difluoro-1,3-benzodioxol-5-yl)hexanamide.
What is the SMILES notation for 6-amino-N-(2,2-difluoro-1,3-benzodioxol-5-yl)hexanamide?
The canonical SMILES for 6-amino-N-(2,2-difluoro-1,3-benzodioxol-5-yl)hexanamide is NCCCCCC(=O)Nc1ccc2c(c1)OC(F)(F)O2.
What is the InChIKey of 6-amino-N-(2,2-difluoro-1,3-benzodioxol-5-yl)hexanamide?
The InChIKey is COMJKLUWEBVIGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N2O3/c14-13(15)19-10-6-5-9(8-11(10)20-13)17-12(18)4-2-1-3-7-16/h5-6,8H,1-4,7,16H2,(H,17,18).
What are the key properties of 6-amino-N-(2,2-difluoro-1,3-benzodioxol-5-yl)hexanamide?
6-amino-N-(2,2-difluoro-1,3-benzodioxol-5-yl)hexanamide has a molecular weight of 286.28 g/mol, XLogP of 2.47, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-N-(2,2-difluoro-1,3-benzodioxol-5-yl)hexanamide is sourced from PubChem (CID 24691510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).