(1R,2S)-1-amino-1-(2,2-difluoro-1,3-benzodioxol-4-yl)-3-methylbutan-2-ol

C12H15F2NO3 — CID 171263430

IUPAC(1R,2S)-1-amino-1-(2,2-difluoro-1,3-benzodioxol-4-yl)-3-methylbutan-2-ol
SMILESCC(C)[C@H](O)[C@H](N)c1cccc2c1OC(F)(F)O2
InChIInChI=1S/C12H15F2NO3/c1-6(2)10(16)9(15)7-4-3-5-8-11(7)18-12(13,14)17-8/h3-6,9-10,16H,15H2,1-2H3/t9-,10+/m1/s1
InChIKeyLGRFINZILIWFOW-ZJUUUORDSA-N
MW259.25 g/mol
LogP2.02
Rot. Bonds3

About (1R,2S)-1-amino-1-(2,2-difluoro-1,3-benzodioxol-4-yl)-3-methylbutan-2-ol

(1R,2S)-1-amino-1-(2,2-difluoro-1,3-benzodioxol-4-yl)-3-methylbutan-2-ol (PubChem CID 171263430) has the molecular formula C12H15F2NO3 and a molecular weight of 259.25 g/mol. Its IUPAC name is (1R,2S)-1-amino-1-(2,2-difluoro-1,3-benzodioxol-4-yl)-3-methylbutan-2-ol.

Molecular Properties

Compound Name(1R,2S)-1-amino-1-(2,2-difluoro-1,3-benzodioxol-4-yl)-3-methylbutan-2-ol
PubChem CID171263430
Molecular FormulaC12H15F2NO3
Molecular Weight259.25 g/mol
Exact Mass259.10
IUPAC Name(1R,2S)-1-amino-1-(2,2-difluoro-1,3-benzodioxol-4-yl)-3-methylbutan-2-ol
SMILESCC(C)[C@H](O)[C@H](N)c1cccc2c1OC(F)(F)O2
InChIInChI=1S/C12H15F2NO3/c1-6(2)10(16)9(15)7-4-3-5-8-11(7)18-12(13,14)17-8/h3-6,9-10,16H,15H2,1-2H3/t9-,10+/m1/s1
InChIKeyLGRFINZILIWFOW-ZJUUUORDSA-N
XLogP2.02
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.25
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-amino-1-(2,2-difluoro-1,3-benzodioxol-4-yl)-3-methylbutan-2-ol?
The IUPAC name of (1R,2S)-1-amino-1-(2,2-difluoro-1,3-benzodioxol-4-yl)-3-methylbutan-2-ol (CID 171263430) is (1R,2S)-1-amino-1-(2,2-difluoro-1,3-benzodioxol-4-yl)-3-methylbutan-2-ol.
What is the SMILES notation for (1R,2S)-1-amino-1-(2,2-difluoro-1,3-benzodioxol-4-yl)-3-methylbutan-2-ol?
The canonical SMILES for (1R,2S)-1-amino-1-(2,2-difluoro-1,3-benzodioxol-4-yl)-3-methylbutan-2-ol is CC(C)[C@H](O)[C@H](N)c1cccc2c1OC(F)(F)O2.
What is the InChIKey of (1R,2S)-1-amino-1-(2,2-difluoro-1,3-benzodioxol-4-yl)-3-methylbutan-2-ol?
The InChIKey is LGRFINZILIWFOW-ZJUUUORDSA-N. The full InChI is InChI=1S/C12H15F2NO3/c1-6(2)10(16)9(15)7-4-3-5-8-11(7)18-12(13,14)17-8/h3-6,9-10,16H,15H2,1-2H3/t9-,10+/m1/s1.
What are the key properties of (1R,2S)-1-amino-1-(2,2-difluoro-1,3-benzodioxol-4-yl)-3-methylbutan-2-ol?
(1R,2S)-1-amino-1-(2,2-difluoro-1,3-benzodioxol-4-yl)-3-methylbutan-2-ol has a molecular weight of 259.25 g/mol, XLogP of 2.02, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-1-amino-1-(2,2-difluoro-1,3-benzodioxol-4-yl)-3-methylbutan-2-ol is sourced from PubChem (CID 171263430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).