1-[(2S)-2-[(3-fluorophenyl)methyl]morpholin-4-yl]-2-(2,2,3,3-tetrafluoropropoxy)ethanone

C16H18F5NO3 — CID 95555442

IUPAC1-[(2S)-2-[(3-fluorophenyl)methyl]morpholin-4-yl]-2-(2,2,3,3-tetrafluoropropoxy)ethanone
SMILESO=C(COCC(F)(F)C(F)F)N1CCO[C@@H](Cc2cccc(F)c2)C1
InChIInChI=1S/C16H18F5NO3/c17-12-3-1-2-11(6-12)7-13-8-22(4-5-25-13)14(23)9-24-10-16(20,21)15(18)19/h1-3,6,13,15H,4-5,7-10H2/t13-/m0/s1
InChIKeyPNENCNVCHCAFFB-ZDUSSCGKSA-N
MW367.31 g/mol
LogP2.51
Rot. Bonds7

About 1-[(2S)-2-[(3-fluorophenyl)methyl]morpholin-4-yl]-2-(2,2,3,3-tetrafluoropropoxy)ethanone

1-[(2S)-2-[(3-fluorophenyl)methyl]morpholin-4-yl]-2-(2,2,3,3-tetrafluoropropoxy)ethanone (PubChem CID 95555442) has the molecular formula C16H18F5NO3 and a molecular weight of 367.31 g/mol. Its IUPAC name is 1-[(2S)-2-[(3-fluorophenyl)methyl]morpholin-4-yl]-2-(2,2,3,3-tetrafluoropropoxy)ethanone.

Molecular Properties

Compound Name1-[(2S)-2-[(3-fluorophenyl)methyl]morpholin-4-yl]-2-(2,2,3,3-tetrafluoropropoxy)ethanone
PubChem CID95555442
Molecular FormulaC16H18F5NO3
Molecular Weight367.31 g/mol
Exact Mass367.12
IUPAC Name1-[(2S)-2-[(3-fluorophenyl)methyl]morpholin-4-yl]-2-(2,2,3,3-tetrafluoropropoxy)ethanone
SMILESO=C(COCC(F)(F)C(F)F)N1CCO[C@@H](Cc2cccc(F)c2)C1
InChIInChI=1S/C16H18F5NO3/c17-12-3-1-2-11(6-12)7-13-8-22(4-5-25-13)14(23)9-24-10-16(20,21)15(18)19/h1-3,6,13,15H,4-5,7-10H2/t13-/m0/s1
InChIKeyPNENCNVCHCAFFB-ZDUSSCGKSA-N
XLogP2.51
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.31
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

1-[(2R)-2-[(3-fluorophenyl)methyl]morpholin-4-yl]-2-methoxyethanone
CID 124952778
4-[2-[(3-fluorophenyl)methyl]morpholin-4-yl]-N,N-dimethyl-4-oxobutanamide
CID 45206506
2-(3-fluorophenyl)-1-[2-(hydroxymethyl)morpholin-4-yl]ethanone
CID 81209303
3,3,3-trifluoro-1-[(2R)-2-[(3-methoxyphenyl)methyl]morpholin-4-yl]propan-1-one
CID 42189451
(3,4-dimethoxyphenyl)-[2-[(3-fluorophenyl)methyl]morpholin-4-yl]methanone
CID 45238113
4-bromo-2-[(3-fluorophenyl)methyl]morpholine
CID 172689726
(4-fluorophenyl)-[(2R)-2-[(3-methoxyphenyl)methyl]morpholin-4-yl]methanone
CID 124942356
[5-[(dimethylamino)methyl]furan-2-yl]-[(2S)-2-[(3-fluorophenyl)methyl]morpholin-4-yl]methanone
CID 25451208
[2-[(3-fluorophenyl)methyl]morpholin-4-yl]-[2-(2H-tetrazol-5-yl)phenyl]methanone
CID 56877268
tert-butyl (2R)-2-[[3-(hydroxymethyl)phenyl]methyl]morpholine-4-carboxylate
CID 67073062
1-[2-[(3-methoxyphenyl)methyl]morpholin-4-yl]-2-methylsulfanylethanone
CID 45248287
2-(2-hydroxyphenoxy)-1-[2-[(3-methoxyphenyl)methyl]morpholin-4-yl]ethanone
CID 56864991

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[(3-fluorophenyl)methyl]morpholin-4-yl]-2-(2,2,3,3-tetrafluoropropoxy)ethanone?
The IUPAC name of 1-[(2S)-2-[(3-fluorophenyl)methyl]morpholin-4-yl]-2-(2,2,3,3-tetrafluoropropoxy)ethanone (CID 95555442) is 1-[(2S)-2-[(3-fluorophenyl)methyl]morpholin-4-yl]-2-(2,2,3,3-tetrafluoropropoxy)ethanone.
What is the SMILES notation for 1-[(2S)-2-[(3-fluorophenyl)methyl]morpholin-4-yl]-2-(2,2,3,3-tetrafluoropropoxy)ethanone?
The canonical SMILES for 1-[(2S)-2-[(3-fluorophenyl)methyl]morpholin-4-yl]-2-(2,2,3,3-tetrafluoropropoxy)ethanone is O=C(COCC(F)(F)C(F)F)N1CCO[C@@H](Cc2cccc(F)c2)C1.
What is the InChIKey of 1-[(2S)-2-[(3-fluorophenyl)methyl]morpholin-4-yl]-2-(2,2,3,3-tetrafluoropropoxy)ethanone?
The InChIKey is PNENCNVCHCAFFB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H18F5NO3/c17-12-3-1-2-11(6-12)7-13-8-22(4-5-25-13)14(23)9-24-10-16(20,21)15(18)19/h1-3,6,13,15H,4-5,7-10H2/t13-/m0/s1.
What are the key properties of 1-[(2S)-2-[(3-fluorophenyl)methyl]morpholin-4-yl]-2-(2,2,3,3-tetrafluoropropoxy)ethanone?
1-[(2S)-2-[(3-fluorophenyl)methyl]morpholin-4-yl]-2-(2,2,3,3-tetrafluoropropoxy)ethanone has a molecular weight of 367.31 g/mol, XLogP of 2.51, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[(3-fluorophenyl)methyl]morpholin-4-yl]-2-(2,2,3,3-tetrafluoropropoxy)ethanone is sourced from PubChem (CID 95555442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).