6-amino-N-(2,2-difluoroethyl)-N-methyl-1,3-benzodioxole-5-carboxamide

C11H12F2N2O3 — CID 103543443

IUPAC6-amino-N-(2,2-difluoroethyl)-N-methyl-1,3-benzodioxole-5-carboxamide
SMILESCN(CC(F)F)C(=O)c1cc2c(cc1N)OCO2
InChIInChI=1S/C11H12F2N2O3/c1-15(4-10(12)13)11(16)6-2-8-9(3-7(6)14)18-5-17-8/h2-3,10H,4-5,14H2,1H3
InChIKeyXXEKCJZUQYEDMX-UHFFFAOYSA-N
MW258.22 g/mol
LogP1.33
Rot. Bonds3

About 6-amino-N-(2,2-difluoroethyl)-N-methyl-1,3-benzodioxole-5-carboxamide

6-amino-N-(2,2-difluoroethyl)-N-methyl-1,3-benzodioxole-5-carboxamide (PubChem CID 103543443) has the molecular formula C11H12F2N2O3 and a molecular weight of 258.22 g/mol. Its IUPAC name is 6-amino-N-(2,2-difluoroethyl)-N-methyl-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound Name6-amino-N-(2,2-difluoroethyl)-N-methyl-1,3-benzodioxole-5-carboxamide
PubChem CID103543443
Molecular FormulaC11H12F2N2O3
Molecular Weight258.22 g/mol
Exact Mass258.08
IUPAC Name6-amino-N-(2,2-difluoroethyl)-N-methyl-1,3-benzodioxole-5-carboxamide
SMILESCN(CC(F)F)C(=O)c1cc2c(cc1N)OCO2
InChIInChI=1S/C11H12F2N2O3/c1-15(4-10(12)13)11(16)6-2-8-9(3-7(6)14)18-5-17-8/h2-3,10H,4-5,14H2,1H3
InChIKeyXXEKCJZUQYEDMX-UHFFFAOYSA-N
XLogP1.33
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.22
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N-(2,2-difluoroethyl)-2,5-difluoro-N-methylbenzamide
CID 107121456
6-amino-N-methyl-N-(3-methylbutan-2-yl)-1,3-benzodioxole-5-carboxamide
CID 103542861
6-amino-N-methyl-N-(oxan-4-ylmethyl)-1,3-benzodioxole-5-carboxamide
CID 103543140
6-amino-N-(3-methyl-2-propan-2-ylbutyl)-1,3-benzodioxole-5-carboxamide
CID 103543515
1-(6-amino-1,3-benzodioxol-5-yl)-2-bromoethanone
CID 139571740
5-amino-N-(2,2-difluoroethyl)-N,2-dimethylbenzamide;hydrochloride
CID 120626074
6-amino-N-(2-amino-2-oxoethyl)-1,3-benzodioxole-5-carboxamide
CID 103542763
methyl 3-[(6-amino-1,3-benzodioxole-5-carbonyl)amino]-2-hydroxypropanoate
CID 107211617
6-amino-N-(2-methoxyethyl)-N-propan-2-yl-1,3-benzodioxole-5-carboxamide
CID 103543338
6-amino-N-(2-hydroxypentyl)-1,3-benzodioxole-5-carboxamide
CID 103543433
1-(6-amino-2,3-dihydro-1,4-benzodioxin-7-yl)butan-1-one
CID 2925580
6-amino-N-(2,3-dihydroxypropyl)-1,3-benzodioxole-5-carboxamide
CID 103543245

Frequently Asked Questions

What is the IUPAC name of 6-amino-N-(2,2-difluoroethyl)-N-methyl-1,3-benzodioxole-5-carboxamide?
The IUPAC name of 6-amino-N-(2,2-difluoroethyl)-N-methyl-1,3-benzodioxole-5-carboxamide (CID 103543443) is 6-amino-N-(2,2-difluoroethyl)-N-methyl-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for 6-amino-N-(2,2-difluoroethyl)-N-methyl-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for 6-amino-N-(2,2-difluoroethyl)-N-methyl-1,3-benzodioxole-5-carboxamide is CN(CC(F)F)C(=O)c1cc2c(cc1N)OCO2.
What is the InChIKey of 6-amino-N-(2,2-difluoroethyl)-N-methyl-1,3-benzodioxole-5-carboxamide?
The InChIKey is XXEKCJZUQYEDMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F2N2O3/c1-15(4-10(12)13)11(16)6-2-8-9(3-7(6)14)18-5-17-8/h2-3,10H,4-5,14H2,1H3.
What are the key properties of 6-amino-N-(2,2-difluoroethyl)-N-methyl-1,3-benzodioxole-5-carboxamide?
6-amino-N-(2,2-difluoroethyl)-N-methyl-1,3-benzodioxole-5-carboxamide has a molecular weight of 258.22 g/mol, XLogP of 1.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-N-(2,2-difluoroethyl)-N-methyl-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 103543443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).