[(2S,5S)-2,5-dimethylmorpholin-4-yl]-[4-(2,2,2-trifluoroethoxymethyl)phenyl]methanone

C16H20F3NO3 — CID 94051516

IUPAC[(2S,5S)-2,5-dimethylmorpholin-4-yl]-[4-(2,2,2-trifluoroethoxymethyl)phenyl]methanone
SMILESC[C@H]1CN(C(=O)c2ccc(COCC(F)(F)F)cc2)[C@@H](C)CO1
InChIInChI=1S/C16H20F3NO3/c1-11-8-23-12(2)7-20(11)15(21)14-5-3-13(4-6-14)9-22-10-16(17,18)19/h3-6,11-12H,7-10H2,1-2H3/t11-,12-/m0/s1
InChIKeyWGWQKBWJJWLVJX-RYUDHWBXSA-N
MW331.33 g/mol
LogP3.01
Rot. Bonds4

About [(2S,5S)-2,5-dimethylmorpholin-4-yl]-[4-(2,2,2-trifluoroethoxymethyl)phenyl]methanone

[(2S,5S)-2,5-dimethylmorpholin-4-yl]-[4-(2,2,2-trifluoroethoxymethyl)phenyl]methanone (PubChem CID 94051516) has the molecular formula C16H20F3NO3 and a molecular weight of 331.33 g/mol. Its IUPAC name is [(2S,5S)-2,5-dimethylmorpholin-4-yl]-[4-(2,2,2-trifluoroethoxymethyl)phenyl]methanone.

Molecular Properties

Compound Name[(2S,5S)-2,5-dimethylmorpholin-4-yl]-[4-(2,2,2-trifluoroethoxymethyl)phenyl]methanone
PubChem CID94051516
Molecular FormulaC16H20F3NO3
Molecular Weight331.33 g/mol
Exact Mass331.14
IUPAC Name[(2S,5S)-2,5-dimethylmorpholin-4-yl]-[4-(2,2,2-trifluoroethoxymethyl)phenyl]methanone
SMILESC[C@H]1CN(C(=O)c2ccc(COCC(F)(F)F)cc2)[C@@H](C)CO1
InChIInChI=1S/C16H20F3NO3/c1-11-8-23-12(2)7-20(11)15(21)14-5-3-13(4-6-14)9-22-10-16(17,18)19/h3-6,11-12H,7-10H2,1-2H3/t11-,12-/m0/s1
InChIKeyWGWQKBWJJWLVJX-RYUDHWBXSA-N
XLogP3.01
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.33
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(2S,5S)-2,5-dimethylmorpholin-4-yl]-[4-(2,2,2-trifluoroethoxymethyl)phenyl]methanone?
The IUPAC name of [(2S,5S)-2,5-dimethylmorpholin-4-yl]-[4-(2,2,2-trifluoroethoxymethyl)phenyl]methanone (CID 94051516) is [(2S,5S)-2,5-dimethylmorpholin-4-yl]-[4-(2,2,2-trifluoroethoxymethyl)phenyl]methanone.
What is the SMILES notation for [(2S,5S)-2,5-dimethylmorpholin-4-yl]-[4-(2,2,2-trifluoroethoxymethyl)phenyl]methanone?
The canonical SMILES for [(2S,5S)-2,5-dimethylmorpholin-4-yl]-[4-(2,2,2-trifluoroethoxymethyl)phenyl]methanone is C[C@H]1CN(C(=O)c2ccc(COCC(F)(F)F)cc2)[C@@H](C)CO1.
What is the InChIKey of [(2S,5S)-2,5-dimethylmorpholin-4-yl]-[4-(2,2,2-trifluoroethoxymethyl)phenyl]methanone?
The InChIKey is WGWQKBWJJWLVJX-RYUDHWBXSA-N. The full InChI is InChI=1S/C16H20F3NO3/c1-11-8-23-12(2)7-20(11)15(21)14-5-3-13(4-6-14)9-22-10-16(17,18)19/h3-6,11-12H,7-10H2,1-2H3/t11-,12-/m0/s1.
What are the key properties of [(2S,5S)-2,5-dimethylmorpholin-4-yl]-[4-(2,2,2-trifluoroethoxymethyl)phenyl]methanone?
[(2S,5S)-2,5-dimethylmorpholin-4-yl]-[4-(2,2,2-trifluoroethoxymethyl)phenyl]methanone has a molecular weight of 331.33 g/mol, XLogP of 3.01, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5S)-2,5-dimethylmorpholin-4-yl]-[4-(2,2,2-trifluoroethoxymethyl)phenyl]methanone is sourced from PubChem (CID 94051516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).