(2S,3S,5R)-2-(3,4-difluorophenyl)-3,4,5-trimethylmorpholine

C13H17F2NO — CID 54315527

IUPAC(2S,3S,5R)-2-(3,4-difluorophenyl)-3,4,5-trimethylmorpholine
SMILESC[C@@H]1CO[C@@H](c2ccc(F)c(F)c2)[C@H](C)N1C
InChIInChI=1S/C13H17F2NO/c1-8-7-17-13(9(2)16(8)3)10-4-5-11(14)12(15)6-10/h4-6,8-9,13H,7H2,1-3H3/t8-,9+,13-/m1/s1
InChIKeySNWQTAQSLNWSTG-VYUIOLGVSA-N
MW241.28 g/mol
LogP2.74
Rot. Bonds1

About (2S,3S,5R)-2-(3,4-difluorophenyl)-3,4,5-trimethylmorpholine

(2S,3S,5R)-2-(3,4-difluorophenyl)-3,4,5-trimethylmorpholine (PubChem CID 54315527) has the molecular formula C13H17F2NO and a molecular weight of 241.28 g/mol. Its IUPAC name is (2S,3S,5R)-2-(3,4-difluorophenyl)-3,4,5-trimethylmorpholine.

Molecular Properties

Compound Name(2S,3S,5R)-2-(3,4-difluorophenyl)-3,4,5-trimethylmorpholine
PubChem CID54315527
Molecular FormulaC13H17F2NO
Molecular Weight241.28 g/mol
Exact Mass241.13
IUPAC Name(2S,3S,5R)-2-(3,4-difluorophenyl)-3,4,5-trimethylmorpholine
SMILESC[C@@H]1CO[C@@H](c2ccc(F)c(F)c2)[C@H](C)N1C
InChIInChI=1S/C13H17F2NO/c1-8-7-17-13(9(2)16(8)3)10-4-5-11(14)12(15)6-10/h4-6,8-9,13H,7H2,1-3H3/t8-,9+,13-/m1/s1
InChIKeySNWQTAQSLNWSTG-VYUIOLGVSA-N
XLogP2.74
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.28
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Diphenylpyraline
CID 3103
Phenmetrazine
CID 4762
Phendimetrazine
CID 30487
Phenmetrazine Hydrochloride
CID 92159
Vanoxerine
CID 3455
Manifaxine
CID 60829
Flumexadol
CID 65774
Bontril
CID 12460
(1R,5S)-3-[bis(4-fluorophenyl)methoxy]-8-butyl-8-azabicyclo[3.2.1]octane
CID 10091491
Oxaflozane
CID 432824
3-[Bis(4-fluorophenyl)methoxy]-8-methyl-8-azabicyclo[3.2.1]octane
CID 3929516
4-Morpholineethanol, alpha-phenyl-
CID 20491

Frequently Asked Questions

What is the IUPAC name of (2S,3S,5R)-2-(3,4-difluorophenyl)-3,4,5-trimethylmorpholine?
The IUPAC name of (2S,3S,5R)-2-(3,4-difluorophenyl)-3,4,5-trimethylmorpholine (CID 54315527) is (2S,3S,5R)-2-(3,4-difluorophenyl)-3,4,5-trimethylmorpholine.
What is the SMILES notation for (2S,3S,5R)-2-(3,4-difluorophenyl)-3,4,5-trimethylmorpholine?
The canonical SMILES for (2S,3S,5R)-2-(3,4-difluorophenyl)-3,4,5-trimethylmorpholine is C[C@@H]1CO[C@@H](c2ccc(F)c(F)c2)[C@H](C)N1C.
What is the InChIKey of (2S,3S,5R)-2-(3,4-difluorophenyl)-3,4,5-trimethylmorpholine?
The InChIKey is SNWQTAQSLNWSTG-VYUIOLGVSA-N. The full InChI is InChI=1S/C13H17F2NO/c1-8-7-17-13(9(2)16(8)3)10-4-5-11(14)12(15)6-10/h4-6,8-9,13H,7H2,1-3H3/t8-,9+,13-/m1/s1.
What are the key properties of (2S,3S,5R)-2-(3,4-difluorophenyl)-3,4,5-trimethylmorpholine?
(2S,3S,5R)-2-(3,4-difluorophenyl)-3,4,5-trimethylmorpholine has a molecular weight of 241.28 g/mol, XLogP of 2.74, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,5R)-2-(3,4-difluorophenyl)-3,4,5-trimethylmorpholine is sourced from PubChem (CID 54315527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).