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(2R,3R)-3-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,1,1-trifluoropropan-2-ol

C11H12F3NO3 — CID 171263046

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC(2R,3R)-3-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,1,1-trifluoropropan-2-ol
SMILESN[C@H](c1ccc2c(c1)OCCO2)[C@@H](O)C(F)(F)F
InChIInChI=1S/C11H12F3NO3/c12-11(13,14)10(16)9(15)6-1-2-7-8(5-6)18-4-3-17-7/h1-2,5,9-10,16H,3-4,15H2/t9-,10-/m1/s1
InChIKeyMERJTARREGWCOH-NXEZZACHSA-N
MW263.22 g/mol
LogP1.38
Rot. Bonds2

About (2R,3R)-3-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,1,1-trifluoropropan-2-ol

(2R,3R)-3-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,1,1-trifluoropropan-2-ol (PubChem CID 171263046) has the molecular formula C11H12F3NO3 and a molecular weight of 263.22 g/mol. Its IUPAC name is (2R,3R)-3-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name(2R,3R)-3-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,1,1-trifluoropropan-2-ol
PubChem CID171263046
Molecular FormulaC11H12F3NO3
Molecular Weight263.22 g/mol
Exact Mass263.08
IUPAC Name(2R,3R)-3-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,1,1-trifluoropropan-2-ol
SMILESN[C@H](c1ccc2c(c1)OCCO2)[C@@H](O)C(F)(F)F
InChIInChI=1S/C11H12F3NO3/c12-11(13,14)10(16)9(15)6-1-2-7-8(5-6)18-4-3-17-7/h1-2,5,9-10,16H,3-4,15H2/t9-,10-/m1/s1
InChIKeyMERJTARREGWCOH-NXEZZACHSA-N
XLogP1.38
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.22
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,1,1-trifluoropropan-2-ol?
The IUPAC name of (2R,3R)-3-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,1,1-trifluoropropan-2-ol (CID 171263046) is (2R,3R)-3-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for (2R,3R)-3-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for (2R,3R)-3-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,1,1-trifluoropropan-2-ol is N[C@H](c1ccc2c(c1)OCCO2)[C@@H](O)C(F)(F)F.
What is the InChIKey of (2R,3R)-3-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,1,1-trifluoropropan-2-ol?
The InChIKey is MERJTARREGWCOH-NXEZZACHSA-N. The full InChI is InChI=1S/C11H12F3NO3/c12-11(13,14)10(16)9(15)6-1-2-7-8(5-6)18-4-3-17-7/h1-2,5,9-10,16H,3-4,15H2/t9-,10-/m1/s1.
What are the key properties of (2R,3R)-3-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,1,1-trifluoropropan-2-ol?
(2R,3R)-3-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,1,1-trifluoropropan-2-ol has a molecular weight of 263.22 g/mol, XLogP of 1.38, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-amino-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 171263046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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