(1R,2S)-2-amino-1-cyclobutyl-2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethanol;hydrochloride

C13H16ClF2NO3 — CID 171271590

IUPAC(1R,2S)-2-amino-1-cyclobutyl-2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethanol;hydrochloride
SMILESCl.N[C@@H](c1ccc2c(c1)OC(F)(F)O2)[C@H](O)C1CCC1
InChIInChI=1S/C13H15F2NO3.ClH/c14-13(15)18-9-5-4-8(6-10(9)19-13)11(16)12(17)7-2-1-3-7;/h4-7,11-12,17H,1-3,16H2;1H/t11-,12+;/m0./s1
InChIKeyYEBNLNGXIORWQF-ZVWHLABXSA-N
MW307.72 g/mol
LogP2.59
Rot. Bonds3

About (1R,2S)-2-amino-1-cyclobutyl-2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethanol;hydrochloride

(1R,2S)-2-amino-1-cyclobutyl-2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethanol;hydrochloride (PubChem CID 171271590) has the molecular formula C13H16ClF2NO3 and a molecular weight of 307.72 g/mol. Its IUPAC name is (1R,2S)-2-amino-1-cyclobutyl-2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethanol;hydrochloride.

Molecular Properties

Compound Name(1R,2S)-2-amino-1-cyclobutyl-2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethanol;hydrochloride
PubChem CID171271590
Molecular FormulaC13H16ClF2NO3
Molecular Weight307.72 g/mol
Exact Mass307.08
IUPAC Name(1R,2S)-2-amino-1-cyclobutyl-2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethanol;hydrochloride
SMILESCl.N[C@@H](c1ccc2c(c1)OC(F)(F)O2)[C@H](O)C1CCC1
InChIInChI=1S/C13H15F2NO3.ClH/c14-13(15)18-9-5-4-8(6-10(9)19-13)11(16)12(17)7-2-1-3-7;/h4-7,11-12,17H,1-3,16H2;1H/t11-,12+;/m0./s1
InChIKeyYEBNLNGXIORWQF-ZVWHLABXSA-N
XLogP2.59
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.72
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1R,2S)-2-amino-1-cyclobutyl-2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethanol;hydrochloride with MolForge

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Related Compounds

(R)-cyclobutyl-(2,2-difluoro-1,3-benzodioxol-5-yl)methanamine;hydrochloride
CID 171215690
(S)-cyclopropyl-(2,2-difluoro-1,3-benzodioxol-5-yl)methanamine;hydrochloride
CID 162344490
(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
(S)-(2,2-difluoro-1,3-benzodioxol-5-yl)-(oxan-4-yl)methanamine;hydrochloride
CID 171244891
1-[(R)-cyclobutyl-(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperazine;hydrochloride
CID 171178024
(1S)-2-cyclopropyl-1-(2,2-difluoro-1,3-benzodioxol-5-yl)ethanamine
CID 171235314
1-[(S)-cyclopentyl-(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperazine;hydrochloride
CID 171167716
(1R,2S)-2-amino-1-cyclobutyl-2-(3,4-dimethylphenyl)ethanol;hydrochloride
CID 171266933
(1S,2R)-2-amino-1-cyclobutyl-2-(3,4-dimethylphenyl)ethanol;hydrochloride
CID 171261250
(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)-2,2,2-trifluoroethanamine;hydrochloride
CID 171244888

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-2-amino-1-cyclobutyl-2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethanol;hydrochloride?
The IUPAC name of (1R,2S)-2-amino-1-cyclobutyl-2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethanol;hydrochloride (CID 171271590) is (1R,2S)-2-amino-1-cyclobutyl-2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethanol;hydrochloride.
What is the SMILES notation for (1R,2S)-2-amino-1-cyclobutyl-2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethanol;hydrochloride?
The canonical SMILES for (1R,2S)-2-amino-1-cyclobutyl-2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethanol;hydrochloride is Cl.N[C@@H](c1ccc2c(c1)OC(F)(F)O2)[C@H](O)C1CCC1.
What is the InChIKey of (1R,2S)-2-amino-1-cyclobutyl-2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethanol;hydrochloride?
The InChIKey is YEBNLNGXIORWQF-ZVWHLABXSA-N. The full InChI is InChI=1S/C13H15F2NO3.ClH/c14-13(15)18-9-5-4-8(6-10(9)19-13)11(16)12(17)7-2-1-3-7;/h4-7,11-12,17H,1-3,16H2;1H/t11-,12+;/m0./s1.
What are the key properties of (1R,2S)-2-amino-1-cyclobutyl-2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethanol;hydrochloride?
(1R,2S)-2-amino-1-cyclobutyl-2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethanol;hydrochloride has a molecular weight of 307.72 g/mol, XLogP of 2.59, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-2-amino-1-cyclobutyl-2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethanol;hydrochloride is sourced from PubChem (CID 171271590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).