(2S,3S)-2-(3-fluorophenyl)-3,5,5-trimethylmorpholin-2-ol

C13H18FNO2 — CID 46837648

IUPAC(2S,3S)-2-(3-fluorophenyl)-3,5,5-trimethylmorpholin-2-ol
SMILESC[C@@H]1NC(C)(C)CO[C@@]1(O)c1cccc(F)c1
InChIInChI=1S/C13H18FNO2/c1-9-13(16,17-8-12(2,3)15-9)10-5-4-6-11(14)7-10/h4-7,9,15-16H,8H2,1-3H3/t9-,13+/m0/s1
InChIKeyNNTJAYKRPQPBCZ-TVQRCGJNSA-N
MW239.29 g/mol
LogP1.76
Rot. Bonds1

About (2S,3S)-2-(3-fluorophenyl)-3,5,5-trimethylmorpholin-2-ol

(2S,3S)-2-(3-fluorophenyl)-3,5,5-trimethylmorpholin-2-ol (PubChem CID 46837648) has the molecular formula C13H18FNO2 and a molecular weight of 239.29 g/mol. Its IUPAC name is (2S,3S)-2-(3-fluorophenyl)-3,5,5-trimethylmorpholin-2-ol.

Molecular Properties

Compound Name(2S,3S)-2-(3-fluorophenyl)-3,5,5-trimethylmorpholin-2-ol
PubChem CID46837648
Molecular FormulaC13H18FNO2
Molecular Weight239.29 g/mol
Exact Mass239.13
IUPAC Name(2S,3S)-2-(3-fluorophenyl)-3,5,5-trimethylmorpholin-2-ol
SMILESC[C@@H]1NC(C)(C)CO[C@@]1(O)c1cccc(F)c1
InChIInChI=1S/C13H18FNO2/c1-9-13(16,17-8-12(2,3)15-9)10-5-4-6-11(14)7-10/h4-7,9,15-16H,8H2,1-3H3/t9-,13+/m0/s1
InChIKeyNNTJAYKRPQPBCZ-TVQRCGJNSA-N
XLogP1.76
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.29
LogP ≤ 51.76
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-fluorophenyl)-3,5,5-trimethylmorpholin-2-ol?
The IUPAC name of (2S,3S)-2-(3-fluorophenyl)-3,5,5-trimethylmorpholin-2-ol (CID 46837648) is (2S,3S)-2-(3-fluorophenyl)-3,5,5-trimethylmorpholin-2-ol.
What is the SMILES notation for (2S,3S)-2-(3-fluorophenyl)-3,5,5-trimethylmorpholin-2-ol?
The canonical SMILES for (2S,3S)-2-(3-fluorophenyl)-3,5,5-trimethylmorpholin-2-ol is C[C@@H]1NC(C)(C)CO[C@@]1(O)c1cccc(F)c1.
What is the InChIKey of (2S,3S)-2-(3-fluorophenyl)-3,5,5-trimethylmorpholin-2-ol?
The InChIKey is NNTJAYKRPQPBCZ-TVQRCGJNSA-N. The full InChI is InChI=1S/C13H18FNO2/c1-9-13(16,17-8-12(2,3)15-9)10-5-4-6-11(14)7-10/h4-7,9,15-16H,8H2,1-3H3/t9-,13+/m0/s1.
What are the key properties of (2S,3S)-2-(3-fluorophenyl)-3,5,5-trimethylmorpholin-2-ol?
(2S,3S)-2-(3-fluorophenyl)-3,5,5-trimethylmorpholin-2-ol has a molecular weight of 239.29 g/mol, XLogP of 1.76, 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-fluorophenyl)-3,5,5-trimethylmorpholin-2-ol is sourced from PubChem (CID 46837648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).