(2R)-1-aminooxy-3-[1-[4-(1,1-difluoroethyl)phenyl]ethenylamino]propan-2-ol

C13H18F2N2O2 — CID 121306507

IUPAC(2R)-1-aminooxy-3-[1-[4-(1,1-difluoroethyl)phenyl]ethenylamino]propan-2-ol
SMILESC=C(NC[C@@H](O)CON)c1ccc(C(C)(F)F)cc1
InChIInChI=1S/C13H18F2N2O2/c1-9(17-7-12(18)8-19-16)10-3-5-11(6-4-10)13(2,14)15/h3-6,12,17-18H,1,7-8,16H2,2H3/t12-/m1/s1
InChIKeyOZLHAPQOQNZAMJ-GFCCVEGCSA-N
MW272.30 g/mol
LogP1.61
Rot. Bonds7

About (2R)-1-aminooxy-3-[1-[4-(1,1-difluoroethyl)phenyl]ethenylamino]propan-2-ol

(2R)-1-aminooxy-3-[1-[4-(1,1-difluoroethyl)phenyl]ethenylamino]propan-2-ol (PubChem CID 121306507) has the molecular formula C13H18F2N2O2 and a molecular weight of 272.30 g/mol. Its IUPAC name is (2R)-1-aminooxy-3-[1-[4-(1,1-difluoroethyl)phenyl]ethenylamino]propan-2-ol.

Molecular Properties

Compound Name(2R)-1-aminooxy-3-[1-[4-(1,1-difluoroethyl)phenyl]ethenylamino]propan-2-ol
PubChem CID121306507
Molecular FormulaC13H18F2N2O2
Molecular Weight272.30 g/mol
Exact Mass272.13
IUPAC Name(2R)-1-aminooxy-3-[1-[4-(1,1-difluoroethyl)phenyl]ethenylamino]propan-2-ol
SMILESC=C(NC[C@@H](O)CON)c1ccc(C(C)(F)F)cc1
InChIInChI=1S/C13H18F2N2O2/c1-9(17-7-12(18)8-19-16)10-3-5-11(6-4-10)13(2,14)15/h3-6,12,17-18H,1,7-8,16H2,2H3/t12-/m1/s1
InChIKeyOZLHAPQOQNZAMJ-GFCCVEGCSA-N
XLogP1.61
TPSA67.51 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 51.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-aminooxy-3-[1-[4-(1,1-difluoroethyl)phenyl]ethenylamino]propan-2-ol?
The IUPAC name of (2R)-1-aminooxy-3-[1-[4-(1,1-difluoroethyl)phenyl]ethenylamino]propan-2-ol (CID 121306507) is (2R)-1-aminooxy-3-[1-[4-(1,1-difluoroethyl)phenyl]ethenylamino]propan-2-ol.
What is the SMILES notation for (2R)-1-aminooxy-3-[1-[4-(1,1-difluoroethyl)phenyl]ethenylamino]propan-2-ol?
The canonical SMILES for (2R)-1-aminooxy-3-[1-[4-(1,1-difluoroethyl)phenyl]ethenylamino]propan-2-ol is C=C(NC[C@@H](O)CON)c1ccc(C(C)(F)F)cc1.
What is the InChIKey of (2R)-1-aminooxy-3-[1-[4-(1,1-difluoroethyl)phenyl]ethenylamino]propan-2-ol?
The InChIKey is OZLHAPQOQNZAMJ-GFCCVEGCSA-N. The full InChI is InChI=1S/C13H18F2N2O2/c1-9(17-7-12(18)8-19-16)10-3-5-11(6-4-10)13(2,14)15/h3-6,12,17-18H,1,7-8,16H2,2H3/t12-/m1/s1.
What are the key properties of (2R)-1-aminooxy-3-[1-[4-(1,1-difluoroethyl)phenyl]ethenylamino]propan-2-ol?
(2R)-1-aminooxy-3-[1-[4-(1,1-difluoroethyl)phenyl]ethenylamino]propan-2-ol has a molecular weight of 272.30 g/mol, XLogP of 1.61, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-aminooxy-3-[1-[4-(1,1-difluoroethyl)phenyl]ethenylamino]propan-2-ol is sourced from PubChem (CID 121306507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).