(3S,4S)-4-[(1S)-1-(2-fluorophenyl)-1-(methylamino)ethyl]oxolan-3-ol

C13H18FNO2 — CID 70661341

IUPAC(3S,4S)-4-[(1S)-1-(2-fluorophenyl)-1-(methylamino)ethyl]oxolan-3-ol
SMILESCN[C@](C)(c1ccccc1F)[C@H]1COC[C@H]1O
InChIInChI=1S/C13H18FNO2/c1-13(15-2,10-7-17-8-12(10)16)9-5-3-4-6-11(9)14/h3-6,10,12,15-16H,7-8H2,1-2H3/t10-,12+,13+/m0/s1
InChIKeyBCLIICNFDAWUDH-CYZMBNFOSA-N
MW239.29 g/mol
LogP1.27
Rot. Bonds3

About (3S,4S)-4-[(1S)-1-(2-fluorophenyl)-1-(methylamino)ethyl]oxolan-3-ol

(3S,4S)-4-[(1S)-1-(2-fluorophenyl)-1-(methylamino)ethyl]oxolan-3-ol (PubChem CID 70661341) has the molecular formula C13H18FNO2 and a molecular weight of 239.29 g/mol. Its IUPAC name is (3S,4S)-4-[(1S)-1-(2-fluorophenyl)-1-(methylamino)ethyl]oxolan-3-ol.

Molecular Properties

Compound Name(3S,4S)-4-[(1S)-1-(2-fluorophenyl)-1-(methylamino)ethyl]oxolan-3-ol
PubChem CID70661341
Molecular FormulaC13H18FNO2
Molecular Weight239.29 g/mol
Exact Mass239.13
IUPAC Name(3S,4S)-4-[(1S)-1-(2-fluorophenyl)-1-(methylamino)ethyl]oxolan-3-ol
SMILESCN[C@](C)(c1ccccc1F)[C@H]1COC[C@H]1O
InChIInChI=1S/C13H18FNO2/c1-13(15-2,10-7-17-8-12(10)16)9-5-3-4-6-11(9)14/h3-6,10,12,15-16H,7-8H2,1-2H3/t10-,12+,13+/m0/s1
InChIKeyBCLIICNFDAWUDH-CYZMBNFOSA-N
XLogP1.27
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.29
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-[(1S)-1-(2-fluorophenyl)-1-(methylamino)ethyl]oxolan-3-ol?
The IUPAC name of (3S,4S)-4-[(1S)-1-(2-fluorophenyl)-1-(methylamino)ethyl]oxolan-3-ol (CID 70661341) is (3S,4S)-4-[(1S)-1-(2-fluorophenyl)-1-(methylamino)ethyl]oxolan-3-ol.
What is the SMILES notation for (3S,4S)-4-[(1S)-1-(2-fluorophenyl)-1-(methylamino)ethyl]oxolan-3-ol?
The canonical SMILES for (3S,4S)-4-[(1S)-1-(2-fluorophenyl)-1-(methylamino)ethyl]oxolan-3-ol is CN[C@](C)(c1ccccc1F)[C@H]1COC[C@H]1O.
What is the InChIKey of (3S,4S)-4-[(1S)-1-(2-fluorophenyl)-1-(methylamino)ethyl]oxolan-3-ol?
The InChIKey is BCLIICNFDAWUDH-CYZMBNFOSA-N. The full InChI is InChI=1S/C13H18FNO2/c1-13(15-2,10-7-17-8-12(10)16)9-5-3-4-6-11(9)14/h3-6,10,12,15-16H,7-8H2,1-2H3/t10-,12+,13+/m0/s1.
What are the key properties of (3S,4S)-4-[(1S)-1-(2-fluorophenyl)-1-(methylamino)ethyl]oxolan-3-ol?
(3S,4S)-4-[(1S)-1-(2-fluorophenyl)-1-(methylamino)ethyl]oxolan-3-ol has a molecular weight of 239.29 g/mol, XLogP of 1.27, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-[(1S)-1-(2-fluorophenyl)-1-(methylamino)ethyl]oxolan-3-ol is sourced from PubChem (CID 70661341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).