(1S,2R)-2-amino-1-cyclopropyl-2-(2,2-difluoro-1,3-benzodioxol-4-yl)ethanol

C12H13F2NO3 — CID 171263422

IUPAC(1S,2R)-2-amino-1-cyclopropyl-2-(2,2-difluoro-1,3-benzodioxol-4-yl)ethanol
SMILESN[C@H](c1cccc2c1OC(F)(F)O2)[C@@H](O)C1CC1
InChIInChI=1S/C12H13F2NO3/c13-12(14)17-8-3-1-2-7(11(8)18-12)9(15)10(16)6-4-5-6/h1-3,6,9-10,16H,4-5,15H2/t9-,10+/m1/s1
InChIKeyIZISCZCPQDLGDG-ZJUUUORDSA-N
MW257.24 g/mol
LogP1.78
Rot. Bonds3

About (1S,2R)-2-amino-1-cyclopropyl-2-(2,2-difluoro-1,3-benzodioxol-4-yl)ethanol

(1S,2R)-2-amino-1-cyclopropyl-2-(2,2-difluoro-1,3-benzodioxol-4-yl)ethanol (PubChem CID 171263422) has the molecular formula C12H13F2NO3 and a molecular weight of 257.24 g/mol. Its IUPAC name is (1S,2R)-2-amino-1-cyclopropyl-2-(2,2-difluoro-1,3-benzodioxol-4-yl)ethanol.

Molecular Properties

Compound Name(1S,2R)-2-amino-1-cyclopropyl-2-(2,2-difluoro-1,3-benzodioxol-4-yl)ethanol
PubChem CID171263422
Molecular FormulaC12H13F2NO3
Molecular Weight257.24 g/mol
Exact Mass257.09
IUPAC Name(1S,2R)-2-amino-1-cyclopropyl-2-(2,2-difluoro-1,3-benzodioxol-4-yl)ethanol
SMILESN[C@H](c1cccc2c1OC(F)(F)O2)[C@@H](O)C1CC1
InChIInChI=1S/C12H13F2NO3/c13-12(14)17-8-3-1-2-7(11(8)18-12)9(15)10(16)6-4-5-6/h1-3,6,9-10,16H,4-5,15H2/t9-,10+/m1/s1
InChIKeyIZISCZCPQDLGDG-ZJUUUORDSA-N
XLogP1.78
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.24
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,2R)-2-amino-1-cyclopropyl-2-(2,2-difluoro-1,3-benzodioxol-4-yl)ethanol?
The IUPAC name of (1S,2R)-2-amino-1-cyclopropyl-2-(2,2-difluoro-1,3-benzodioxol-4-yl)ethanol (CID 171263422) is (1S,2R)-2-amino-1-cyclopropyl-2-(2,2-difluoro-1,3-benzodioxol-4-yl)ethanol.
What is the SMILES notation for (1S,2R)-2-amino-1-cyclopropyl-2-(2,2-difluoro-1,3-benzodioxol-4-yl)ethanol?
The canonical SMILES for (1S,2R)-2-amino-1-cyclopropyl-2-(2,2-difluoro-1,3-benzodioxol-4-yl)ethanol is N[C@H](c1cccc2c1OC(F)(F)O2)[C@@H](O)C1CC1.
What is the InChIKey of (1S,2R)-2-amino-1-cyclopropyl-2-(2,2-difluoro-1,3-benzodioxol-4-yl)ethanol?
The InChIKey is IZISCZCPQDLGDG-ZJUUUORDSA-N. The full InChI is InChI=1S/C12H13F2NO3/c13-12(14)17-8-3-1-2-7(11(8)18-12)9(15)10(16)6-4-5-6/h1-3,6,9-10,16H,4-5,15H2/t9-,10+/m1/s1.
What are the key properties of (1S,2R)-2-amino-1-cyclopropyl-2-(2,2-difluoro-1,3-benzodioxol-4-yl)ethanol?
(1S,2R)-2-amino-1-cyclopropyl-2-(2,2-difluoro-1,3-benzodioxol-4-yl)ethanol has a molecular weight of 257.24 g/mol, XLogP of 1.78, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-2-amino-1-cyclopropyl-2-(2,2-difluoro-1,3-benzodioxol-4-yl)ethanol is sourced from PubChem (CID 171263422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).