[(2S)-4-[(4-fluorophenyl)methyl]morpholin-2-yl]methyl trifluoromethanesulfonate

C13H15F4NO4S — CID 10450961

IUPAC[(2S)-4-[(4-fluorophenyl)methyl]morpholin-2-yl]methyl trifluoromethanesulfonate
SMILESO=S(=O)(OC[C@@H]1CN(Cc2ccc(F)cc2)CCO1)C(F)(F)F
InChIInChI=1S/C13H15F4NO4S/c14-11-3-1-10(2-4-11)7-18-5-6-21-12(8-18)9-22-23(19,20)13(15,16)17/h1-4,12H,5-9H2/t12-/m0/s1
InChIKeyPIZQLIIZVWJPRS-LBPRGKRZSA-N
MW357.33 g/mol
LogP1.89
Rot. Bonds5

About [(2S)-4-[(4-fluorophenyl)methyl]morpholin-2-yl]methyl trifluoromethanesulfonate

[(2S)-4-[(4-fluorophenyl)methyl]morpholin-2-yl]methyl trifluoromethanesulfonate (PubChem CID 10450961) has the molecular formula C13H15F4NO4S and a molecular weight of 357.33 g/mol. Its IUPAC name is [(2S)-4-[(4-fluorophenyl)methyl]morpholin-2-yl]methyl trifluoromethanesulfonate.

Molecular Properties

Compound Name[(2S)-4-[(4-fluorophenyl)methyl]morpholin-2-yl]methyl trifluoromethanesulfonate
PubChem CID10450961
Molecular FormulaC13H15F4NO4S
Molecular Weight357.33 g/mol
Exact Mass357.07
IUPAC Name[(2S)-4-[(4-fluorophenyl)methyl]morpholin-2-yl]methyl trifluoromethanesulfonate
SMILESO=S(=O)(OC[C@@H]1CN(Cc2ccc(F)cc2)CCO1)C(F)(F)F
InChIInChI=1S/C13H15F4NO4S/c14-11-3-1-10(2-4-11)7-18-5-6-21-12(8-18)9-22-23(19,20)13(15,16)17/h1-4,12H,5-9H2/t12-/m0/s1
InChIKeyPIZQLIIZVWJPRS-LBPRGKRZSA-N
XLogP1.89
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.33
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

[4-[(4-fluorophenyl)methyl]morpholin-2-yl]methyl trifluoromethanesulfonate
CID 10360956
(2R)-4-[(4-fluorophenyl)methyl]-2-(phenoxymethyl)morpholine
CID 92984963
4-[[2-(hydroxymethyl)morpholin-4-yl]methyl]benzoic acid
CID 81205300
(2R)-3,3,3-trifluoro-N-[[(2R)-4-[(4-fluorophenyl)methyl]morpholin-2-yl]methyl]-2-methoxy-2-phenylpropanamide
CID 10455909
4-[(4-benzylmorpholin-2-yl)methoxy]benzoic acid
CID 67836991
N-[(4-benzylmorpholin-2-yl)methyl]-4-fluorobenzamide
CID 46522835
[(2R)-4-benzylmorpholin-2-yl]methyl benzoate
CID 54346550
(2R)-4-benzyl-2-[(2-bromophenoxy)methyl]morpholine
CID 99979793
N-cyclopentyl-4-fluoro-N-[[4-[[4-(trifluoromethyl)phenyl]methyl]morpholin-2-yl]methyl]benzamide
CID 42862529
1-[3-[[(2R)-2-[(4-fluorophenyl)methyl]morpholin-4-yl]methyl]phenyl]ethanone
CID 29023713
N-cyclopentyl-4-fluoro-N-[[(2S)-4-[(4-fluorophenyl)methyl]morpholin-2-yl]methyl]benzamide
CID 92989858
(4-benzylmorpholin-2-yl)methyl 1-(4-fluorobenzoyl)piperidine-3-carboxylate
CID 78832355

Frequently Asked Questions

What is the IUPAC name of [(2S)-4-[(4-fluorophenyl)methyl]morpholin-2-yl]methyl trifluoromethanesulfonate?
The IUPAC name of [(2S)-4-[(4-fluorophenyl)methyl]morpholin-2-yl]methyl trifluoromethanesulfonate (CID 10450961) is [(2S)-4-[(4-fluorophenyl)methyl]morpholin-2-yl]methyl trifluoromethanesulfonate.
What is the SMILES notation for [(2S)-4-[(4-fluorophenyl)methyl]morpholin-2-yl]methyl trifluoromethanesulfonate?
The canonical SMILES for [(2S)-4-[(4-fluorophenyl)methyl]morpholin-2-yl]methyl trifluoromethanesulfonate is O=S(=O)(OC[C@@H]1CN(Cc2ccc(F)cc2)CCO1)C(F)(F)F.
What is the InChIKey of [(2S)-4-[(4-fluorophenyl)methyl]morpholin-2-yl]methyl trifluoromethanesulfonate?
The InChIKey is PIZQLIIZVWJPRS-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H15F4NO4S/c14-11-3-1-10(2-4-11)7-18-5-6-21-12(8-18)9-22-23(19,20)13(15,16)17/h1-4,12H,5-9H2/t12-/m0/s1.
What are the key properties of [(2S)-4-[(4-fluorophenyl)methyl]morpholin-2-yl]methyl trifluoromethanesulfonate?
[(2S)-4-[(4-fluorophenyl)methyl]morpholin-2-yl]methyl trifluoromethanesulfonate has a molecular weight of 357.33 g/mol, XLogP of 1.89, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-4-[(4-fluorophenyl)methyl]morpholin-2-yl]methyl trifluoromethanesulfonate is sourced from PubChem (CID 10450961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).