(2S,3S)-2-(3,4-difluorophenyl)-3,5,5-trimethylmorpholin-2-ol

C13H17F2NO2 — CID 46837784

IUPAC(2S,3S)-2-(3,4-difluorophenyl)-3,5,5-trimethylmorpholin-2-ol
SMILESC[C@@H]1NC(C)(C)CO[C@@]1(O)c1ccc(F)c(F)c1
InChIInChI=1S/C13H17F2NO2/c1-8-13(17,18-7-12(2,3)16-8)9-4-5-10(14)11(15)6-9/h4-6,8,16-17H,7H2,1-3H3/t8-,13+/m0/s1
InChIKeyLHPUYZQFWLLHPT-ISVAXAHUSA-N
MW257.28 g/mol
LogP1.90
Rot. Bonds1

About (2S,3S)-2-(3,4-difluorophenyl)-3,5,5-trimethylmorpholin-2-ol

(2S,3S)-2-(3,4-difluorophenyl)-3,5,5-trimethylmorpholin-2-ol (PubChem CID 46837784) has the molecular formula C13H17F2NO2 and a molecular weight of 257.28 g/mol. Its IUPAC name is (2S,3S)-2-(3,4-difluorophenyl)-3,5,5-trimethylmorpholin-2-ol.

Molecular Properties

Compound Name(2S,3S)-2-(3,4-difluorophenyl)-3,5,5-trimethylmorpholin-2-ol
PubChem CID46837784
Molecular FormulaC13H17F2NO2
Molecular Weight257.28 g/mol
Exact Mass257.12
IUPAC Name(2S,3S)-2-(3,4-difluorophenyl)-3,5,5-trimethylmorpholin-2-ol
SMILESC[C@@H]1NC(C)(C)CO[C@@]1(O)c1ccc(F)c(F)c1
InChIInChI=1S/C13H17F2NO2/c1-8-13(17,18-7-12(2,3)16-8)9-4-5-10(14)11(15)6-9/h4-6,8,16-17H,7H2,1-3H3/t8-,13+/m0/s1
InChIKeyLHPUYZQFWLLHPT-ISVAXAHUSA-N
XLogP1.90
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.28
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-(3,4-difluorophenyl)-3,5,5-trimethylmorpholin-2-ol?
The IUPAC name of (2S,3S)-2-(3,4-difluorophenyl)-3,5,5-trimethylmorpholin-2-ol (CID 46837784) is (2S,3S)-2-(3,4-difluorophenyl)-3,5,5-trimethylmorpholin-2-ol.
What is the SMILES notation for (2S,3S)-2-(3,4-difluorophenyl)-3,5,5-trimethylmorpholin-2-ol?
The canonical SMILES for (2S,3S)-2-(3,4-difluorophenyl)-3,5,5-trimethylmorpholin-2-ol is C[C@@H]1NC(C)(C)CO[C@@]1(O)c1ccc(F)c(F)c1.
What is the InChIKey of (2S,3S)-2-(3,4-difluorophenyl)-3,5,5-trimethylmorpholin-2-ol?
The InChIKey is LHPUYZQFWLLHPT-ISVAXAHUSA-N. The full InChI is InChI=1S/C13H17F2NO2/c1-8-13(17,18-7-12(2,3)16-8)9-4-5-10(14)11(15)6-9/h4-6,8,16-17H,7H2,1-3H3/t8-,13+/m0/s1.
What are the key properties of (2S,3S)-2-(3,4-difluorophenyl)-3,5,5-trimethylmorpholin-2-ol?
(2S,3S)-2-(3,4-difluorophenyl)-3,5,5-trimethylmorpholin-2-ol has a molecular weight of 257.28 g/mol, XLogP of 1.90, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-(3,4-difluorophenyl)-3,5,5-trimethylmorpholin-2-ol is sourced from PubChem (CID 46837784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).