2-amino-2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethanol

C9H9F2NO3 — CID 77129930

IUPAC2-amino-2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethanol
SMILESNC(CO)c1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C9H9F2NO3/c10-9(11)14-7-2-1-5(6(12)4-13)3-8(7)15-9/h1-3,6,13H,4,12H2
InChIKeyXRHHQBSWMJPLHM-UHFFFAOYSA-N
MW217.17 g/mol
LogP1.00
Rot. Bonds2

About 2-amino-2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethanol

2-amino-2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethanol (PubChem CID 77129930) has the molecular formula C9H9F2NO3 and a molecular weight of 217.17 g/mol. Its IUPAC name is 2-amino-2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethanol.

Molecular Properties

Compound Name2-amino-2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethanol
PubChem CID77129930
Molecular FormulaC9H9F2NO3
Molecular Weight217.17 g/mol
Exact Mass217.06
IUPAC Name2-amino-2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethanol
SMILESNC(CO)c1ccc2c(c1)OC(F)(F)O2
InChIInChI=1S/C9H9F2NO3/c10-9(11)14-7-2-1-5(6(12)4-13)3-8(7)15-9/h1-3,6,13H,4,12H2
InChIKeyXRHHQBSWMJPLHM-UHFFFAOYSA-N
XLogP1.00
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.17
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-fluoroethanamine;hydrochloride
CID 171235298
(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)butane-1,4-diamine;hydrochloride
CID 171215670
(3S)-3-amino-3-(2,2-difluoro-1,3-benzodioxol-5-yl)propanenitrile
CID 91980210
(1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)pentan-1-amine;hydrochloride
CID 171235309
(1S)-2-cyclopropyl-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethanamine
CID 171235314
(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,2,2-trifluoroethanamine;hydrochloride
CID 171244888
(1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,2-difluoroethanamine;hydrochloride
CID 171251622
(1S,2R)-1-amino-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-methylbutan-2-ol;hydrochloride
CID 171271596
5-(dichloromethyl)-2,2-difluoro-1,3-benzodioxole
CID 15767253
methyl (2S)-2-amino-2-(2,2-difluoro-1,3-benzodioxol-5-yl)acetate
CID 171215707
3-chloro-1-(2,2-difluoro-1,3-benzodioxol-5-yl)propane-1,2-diol
CID 171862770
(1R,2S)-2-amino-1-cyclobutyl-2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethanol;hydrochloride
CID 171271590

Frequently Asked Questions

What is the IUPAC name of 2-amino-2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethanol?
The IUPAC name of 2-amino-2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethanol (CID 77129930) is 2-amino-2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethanol.
What is the SMILES notation for 2-amino-2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethanol?
The canonical SMILES for 2-amino-2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethanol is NC(CO)c1ccc2c(c1)OC(F)(F)O2.
What is the InChIKey of 2-amino-2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethanol?
The InChIKey is XRHHQBSWMJPLHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F2NO3/c10-9(11)14-7-2-1-5(6(12)4-13)3-8(7)15-9/h1-3,6,13H,4,12H2.
What are the key properties of 2-amino-2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethanol?
2-amino-2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethanol has a molecular weight of 217.17 g/mol, XLogP of 1.00, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethanol is sourced from PubChem (CID 77129930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).