N-[2-(1,3-benzodioxol-5-yl)ethyl]-2,2-difluoroethanamine

C11H13F2NO2 — CID 167488947

IUPACN-[2-(1,3-benzodioxol-5-yl)ethyl]-2,2-difluoroethanamine
SMILESFC(F)CNCCc1ccc2c(c1)OCO2
InChIInChI=1S/C11H13F2NO2/c12-11(13)6-14-4-3-8-1-2-9-10(5-8)16-7-15-9/h1-2,5,11,14H,3-4,6-7H2
InChIKeySXVAVYPODRCSLD-UHFFFAOYSA-N
MW229.23 g/mol
LogP1.81
Rot. Bonds5

About N-[2-(1,3-benzodioxol-5-yl)ethyl]-2,2-difluoroethanamine

N-[2-(1,3-benzodioxol-5-yl)ethyl]-2,2-difluoroethanamine (PubChem CID 167488947) has the molecular formula C11H13F2NO2 and a molecular weight of 229.23 g/mol. Its IUPAC name is N-[2-(1,3-benzodioxol-5-yl)ethyl]-2,2-difluoroethanamine.

Molecular Properties

Compound NameN-[2-(1,3-benzodioxol-5-yl)ethyl]-2,2-difluoroethanamine
PubChem CID167488947
Molecular FormulaC11H13F2NO2
Molecular Weight229.23 g/mol
Exact Mass229.09
IUPAC NameN-[2-(1,3-benzodioxol-5-yl)ethyl]-2,2-difluoroethanamine
SMILESFC(F)CNCCc1ccc2c(c1)OCO2
InChIInChI=1S/C11H13F2NO2/c12-11(13)6-14-4-3-8-1-2-9-10(5-8)16-7-15-9/h1-2,5,11,14H,3-4,6-7H2
InChIKeySXVAVYPODRCSLD-UHFFFAOYSA-N
XLogP1.81
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.23
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[2-(1,3-benzodioxol-5-yl)ethyl]-2,2-difluoroethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methylpropane-1,2-diamine
CID 115136120
2-(1,3-benzodioxol-5-yl)-N-(cyclopropylmethyl)ethanamine
CID 67231826
2-[2-(1,3-benzodioxol-5-yl)ethylamino]acetonitrile
CID 115131194
2-(1,3-benzodioxol-5-yl)-N-(trifluoromethyl)ethanamine
CID 167488935
N-[2-(1,3-benzodioxol-5-yl)ethyl]-1,2,2,2-tetradeuterioethanamine
CID 171439702
N-[2-(1,3-benzodioxol-5-yl)ethyl]-1,1,2,2-tetradeuterioethanamine
CID 171439668
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-fluorophenyl)ethanamine;hydrochloride
CID 45074881
1-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]propan-2-ol
CID 60884759
N-[2-(1,3-benzodioxol-5-yl)ethyl]-1,1,2-trifluoroethanamine
CID 167488970
2-(1,3-benzodioxol-5-yl)-N-[(4-methylsulfanylphenyl)methyl]ethanamine
CID 3116419
N-[4-(1,3-benzodioxol-5-yl)butan-2-yl]-5-methylhexan-2-amine
CID 43104414
2-(1,3-benzodioxol-5-yl)-N-[(2,4-dimethylphenyl)methyl]ethanamine
CID 3680251

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,3-benzodioxol-5-yl)ethyl]-2,2-difluoroethanamine?
The IUPAC name of N-[2-(1,3-benzodioxol-5-yl)ethyl]-2,2-difluoroethanamine (CID 167488947) is N-[2-(1,3-benzodioxol-5-yl)ethyl]-2,2-difluoroethanamine.
What is the SMILES notation for N-[2-(1,3-benzodioxol-5-yl)ethyl]-2,2-difluoroethanamine?
The canonical SMILES for N-[2-(1,3-benzodioxol-5-yl)ethyl]-2,2-difluoroethanamine is FC(F)CNCCc1ccc2c(c1)OCO2.
What is the InChIKey of N-[2-(1,3-benzodioxol-5-yl)ethyl]-2,2-difluoroethanamine?
The InChIKey is SXVAVYPODRCSLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F2NO2/c12-11(13)6-14-4-3-8-1-2-9-10(5-8)16-7-15-9/h1-2,5,11,14H,3-4,6-7H2.
What are the key properties of N-[2-(1,3-benzodioxol-5-yl)ethyl]-2,2-difluoroethanamine?
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2,2-difluoroethanamine has a molecular weight of 229.23 g/mol, XLogP of 1.81, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,3-benzodioxol-5-yl)ethyl]-2,2-difluoroethanamine is sourced from PubChem (CID 167488947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).