1-[6-(1,1-difluoroethyl)-1,3-benzodioxol-5-yl]-N-methylmethanamine

C11H13F2NO2 — CID 84692547

IUPAC1-[6-(1,1-difluoroethyl)-1,3-benzodioxol-5-yl]-N-methylmethanamine
SMILESCNCc1cc2c(cc1C(C)(F)F)OCO2
InChIInChI=1S/C11H13F2NO2/c1-11(12,13)8-4-10-9(15-6-16-10)3-7(8)5-14-2/h3-4,14H,5-6H2,1-2H3
InChIKeyKCQNRJFUZRKAIL-UHFFFAOYSA-N
MW229.23 g/mol
LogP2.25
Rot. Bonds3

About 1-[6-(1,1-difluoroethyl)-1,3-benzodioxol-5-yl]-N-methylmethanamine

1-[6-(1,1-difluoroethyl)-1,3-benzodioxol-5-yl]-N-methylmethanamine (PubChem CID 84692547) has the molecular formula C11H13F2NO2 and a molecular weight of 229.23 g/mol. Its IUPAC name is 1-[6-(1,1-difluoroethyl)-1,3-benzodioxol-5-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[6-(1,1-difluoroethyl)-1,3-benzodioxol-5-yl]-N-methylmethanamine
PubChem CID84692547
Molecular FormulaC11H13F2NO2
Molecular Weight229.23 g/mol
Exact Mass229.09
IUPAC Name1-[6-(1,1-difluoroethyl)-1,3-benzodioxol-5-yl]-N-methylmethanamine
SMILESCNCc1cc2c(cc1C(C)(F)F)OCO2
InChIInChI=1S/C11H13F2NO2/c1-11(12,13)8-4-10-9(15-6-16-10)3-7(8)5-14-2/h3-4,14H,5-6H2,1-2H3
InChIKeyKCQNRJFUZRKAIL-UHFFFAOYSA-N
XLogP2.25
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.23
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[7-(1,1-difluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]-N-methoxymethanamine
CID 117435444
[6-(1,1-difluoroethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]methanol
CID 84693364
2-[6-(1,1-difluoroethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]ethanamine
CID 84703800
2-[7-(1,1-difluoroethyl)-3,4-dihydro-2H-1,5-benzodioxepin-8-yl]ethanol
CID 117398994
2-amino-3-[6-(1,1-difluoroethyl)-1,3-benzodioxol-5-yl]propanoic acid
CID 117435271
1-[6-(2-fluoropropan-2-yl)-1,3-benzodioxol-5-yl]-2-(methylamino)ethanol
CID 117391092
1-[6-(2-fluoropropan-2-yl)-1,3-benzodioxol-5-yl]propan-2-ol
CID 117353229
5-bromo-6-(2-fluoropropan-2-yl)-1,3-benzodioxole
CID 84710382
1-[6-(2-fluoropropan-2-yl)-1,3-benzodioxol-5-yl]ethanamine
CID 84689779
6-(1,1-difluoroethyl)-2,3-dihydro-1,4-benzodioxine-7-carbonitrile
CID 117322689
1-[6-[(E)-3-chloroprop-2-enoxy]-1,3-benzodioxol-5-yl]-N-methylmethanamine
CID 55012391
N-methyl-1-[5-(trifluoromethyl)-1,3-benzodioxol-4-yl]methanamine
CID 84696405

Frequently Asked Questions

What is the IUPAC name of 1-[6-(1,1-difluoroethyl)-1,3-benzodioxol-5-yl]-N-methylmethanamine?
The IUPAC name of 1-[6-(1,1-difluoroethyl)-1,3-benzodioxol-5-yl]-N-methylmethanamine (CID 84692547) is 1-[6-(1,1-difluoroethyl)-1,3-benzodioxol-5-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[6-(1,1-difluoroethyl)-1,3-benzodioxol-5-yl]-N-methylmethanamine?
The canonical SMILES for 1-[6-(1,1-difluoroethyl)-1,3-benzodioxol-5-yl]-N-methylmethanamine is CNCc1cc2c(cc1C(C)(F)F)OCO2.
What is the InChIKey of 1-[6-(1,1-difluoroethyl)-1,3-benzodioxol-5-yl]-N-methylmethanamine?
The InChIKey is KCQNRJFUZRKAIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F2NO2/c1-11(12,13)8-4-10-9(15-6-16-10)3-7(8)5-14-2/h3-4,14H,5-6H2,1-2H3.
What are the key properties of 1-[6-(1,1-difluoroethyl)-1,3-benzodioxol-5-yl]-N-methylmethanamine?
1-[6-(1,1-difluoroethyl)-1,3-benzodioxol-5-yl]-N-methylmethanamine has a molecular weight of 229.23 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(1,1-difluoroethyl)-1,3-benzodioxol-5-yl]-N-methylmethanamine is sourced from PubChem (CID 84692547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).