(3R,4S)-4-[(3,4-difluorophenyl)methyl-ethylamino]oxolan-3-ol

C13H17F2NO2 — CID 74241402

IUPAC(3R,4S)-4-[(3,4-difluorophenyl)methyl-ethylamino]oxolan-3-ol
SMILESCCN(Cc1ccc(F)c(F)c1)[C@H]1COC[C@@H]1O
InChIInChI=1S/C13H17F2NO2/c1-2-16(12-7-18-8-13(12)17)6-9-3-4-10(14)11(15)5-9/h3-5,12-13,17H,2,6-8H2,1H3/t12-,13-/m0/s1
InChIKeyJXQXQSHWUOHTGN-STQMWFEESA-N
MW257.28 g/mol
LogP1.55
Rot. Bonds4

About (3R,4S)-4-[(3,4-difluorophenyl)methyl-ethylamino]oxolan-3-ol

(3R,4S)-4-[(3,4-difluorophenyl)methyl-ethylamino]oxolan-3-ol (PubChem CID 74241402) has the molecular formula C13H17F2NO2 and a molecular weight of 257.28 g/mol. Its IUPAC name is (3R,4S)-4-[(3,4-difluorophenyl)methyl-ethylamino]oxolan-3-ol.

Molecular Properties

Compound Name(3R,4S)-4-[(3,4-difluorophenyl)methyl-ethylamino]oxolan-3-ol
PubChem CID74241402
Molecular FormulaC13H17F2NO2
Molecular Weight257.28 g/mol
Exact Mass257.12
IUPAC Name(3R,4S)-4-[(3,4-difluorophenyl)methyl-ethylamino]oxolan-3-ol
SMILESCCN(Cc1ccc(F)c(F)c1)[C@H]1COC[C@@H]1O
InChIInChI=1S/C13H17F2NO2/c1-2-16(12-7-18-8-13(12)17)6-9-3-4-10(14)11(15)5-9/h3-5,12-13,17H,2,6-8H2,1H3/t12-,13-/m0/s1
InChIKeyJXQXQSHWUOHTGN-STQMWFEESA-N
XLogP1.55
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.28
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-[(3,4-difluorophenyl)methyl-ethylamino]oxolan-3-ol?
The IUPAC name of (3R,4S)-4-[(3,4-difluorophenyl)methyl-ethylamino]oxolan-3-ol (CID 74241402) is (3R,4S)-4-[(3,4-difluorophenyl)methyl-ethylamino]oxolan-3-ol.
What is the SMILES notation for (3R,4S)-4-[(3,4-difluorophenyl)methyl-ethylamino]oxolan-3-ol?
The canonical SMILES for (3R,4S)-4-[(3,4-difluorophenyl)methyl-ethylamino]oxolan-3-ol is CCN(Cc1ccc(F)c(F)c1)[C@H]1COC[C@@H]1O.
What is the InChIKey of (3R,4S)-4-[(3,4-difluorophenyl)methyl-ethylamino]oxolan-3-ol?
The InChIKey is JXQXQSHWUOHTGN-STQMWFEESA-N. The full InChI is InChI=1S/C13H17F2NO2/c1-2-16(12-7-18-8-13(12)17)6-9-3-4-10(14)11(15)5-9/h3-5,12-13,17H,2,6-8H2,1H3/t12-,13-/m0/s1.
What are the key properties of (3R,4S)-4-[(3,4-difluorophenyl)methyl-ethylamino]oxolan-3-ol?
(3R,4S)-4-[(3,4-difluorophenyl)methyl-ethylamino]oxolan-3-ol has a molecular weight of 257.28 g/mol, XLogP of 1.55, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-[(3,4-difluorophenyl)methyl-ethylamino]oxolan-3-ol is sourced from PubChem (CID 74241402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).