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

C12H16ClF2NO3 — CID 171271596

IUPAC(1S,2R)-1-amino-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-methylbutan-2-ol;hydrochloride
SMILESCC(C)[C@@H](O)[C@@H](N)c1ccc2c(c1)OC(F)(F)O2.Cl
InChIInChI=1S/C12H15F2NO3.ClH/c1-6(2)11(16)10(15)7-3-4-8-9(5-7)18-12(13,14)17-8;/h3-6,10-11,16H,15H2,1-2H3;1H/t10-,11+;/m0./s1
InChIKeySQLICQWWERGWAG-VZXYPILPSA-N
MW295.71 g/mol
LogP2.45
Rot. Bonds3

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

(1S,2R)-1-amino-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-methylbutan-2-ol;hydrochloride (PubChem CID 171271596) has the molecular formula C12H16ClF2NO3 and a molecular weight of 295.71 g/mol. Its IUPAC name is (1S,2R)-1-amino-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-methylbutan-2-ol;hydrochloride.

Molecular Properties

Compound Name(1S,2R)-1-amino-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-methylbutan-2-ol;hydrochloride
PubChem CID171271596
Molecular FormulaC12H16ClF2NO3
Molecular Weight295.71 g/mol
Exact Mass295.08
IUPAC Name(1S,2R)-1-amino-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-methylbutan-2-ol;hydrochloride
SMILESCC(C)[C@@H](O)[C@@H](N)c1ccc2c(c1)OC(F)(F)O2.Cl
InChIInChI=1S/C12H15F2NO3.ClH/c1-6(2)11(16)10(15)7-3-4-8-9(5-7)18-12(13,14)17-8;/h3-6,10-11,16H,15H2,1-2H3;1H/t10-,11+;/m0./s1
InChIKeySQLICQWWERGWAG-VZXYPILPSA-N
XLogP2.45
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.71
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1S,2R)-1-amino-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-methylbutan-2-ol;hydrochloride 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

(1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,2-difluoroethanamine;hydrochloride
CID 171251622
(1R,2S)-2-amino-1-cyclobutyl-2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethanol;hydrochloride
CID 171271590
(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
2-amino-2-(2,2-difluoro-1,3-benzodioxol-5-yl)ethanol
CID 77129930
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-1-hydroxypropan-2-one
CID 135267760
(1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)pentan-1-amine;hydrochloride
CID 171235309
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
(S)-cyclopropyl-(2,2-difluoro-1,3-benzodioxol-5-yl)methanamine;hydrochloride
CID 162344490
(1R,2S)-1-amino-1-(2,2-difluoro-1,3-benzodioxol-4-yl)-3-methylbutan-2-ol
CID 171263430
ethyl 3-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,3-dihydroxypropanoate
CID 171866836

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-1-amino-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-methylbutan-2-ol;hydrochloride?
The IUPAC name of (1S,2R)-1-amino-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-methylbutan-2-ol;hydrochloride (CID 171271596) is (1S,2R)-1-amino-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-methylbutan-2-ol;hydrochloride.
What is the SMILES notation for (1S,2R)-1-amino-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-methylbutan-2-ol;hydrochloride?
The canonical SMILES for (1S,2R)-1-amino-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-methylbutan-2-ol;hydrochloride is CC(C)[C@@H](O)[C@@H](N)c1ccc2c(c1)OC(F)(F)O2.Cl.
What is the InChIKey of (1S,2R)-1-amino-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-methylbutan-2-ol;hydrochloride?
The InChIKey is SQLICQWWERGWAG-VZXYPILPSA-N. The full InChI is InChI=1S/C12H15F2NO3.ClH/c1-6(2)11(16)10(15)7-3-4-8-9(5-7)18-12(13,14)17-8;/h3-6,10-11,16H,15H2,1-2H3;1H/t10-,11+;/m0./s1.
What are the key properties of (1S,2R)-1-amino-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-methylbutan-2-ol;hydrochloride?
(1S,2R)-1-amino-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-methylbutan-2-ol;hydrochloride has a molecular weight of 295.71 g/mol, XLogP of 2.45, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-1-amino-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-methylbutan-2-ol;hydrochloride is sourced from PubChem (CID 171271596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).