[(Z,1R)-5,5,5-trifluoro-1-(methoxymethoxy)-1-phenylpent-3-en-2-yl] acetate

C15H17F3O4 — CID 102104348

IUPAC[(Z,1R)-5,5,5-trifluoro-1-(methoxymethoxy)-1-phenylpent-3-en-2-yl] acetate
SMILESCOCO[C@H](c1ccccc1)C(/C=C\C(F)(F)F)OC(C)=O
InChIInChI=1S/C15H17F3O4/c1-11(19)22-13(8-9-15(16,17)18)14(21-10-20-2)12-6-4-3-5-7-12/h3-9,13-14H,10H2,1-2H3/b9-8-/t13?,14-/m1/s1
InChIKeyLBYPGYWEUKOBSX-YWHCCUJGSA-N
MW318.29 g/mol
LogP3.40
Rot. Bonds7

About [(Z,1R)-5,5,5-trifluoro-1-(methoxymethoxy)-1-phenylpent-3-en-2-yl] acetate

[(Z,1R)-5,5,5-trifluoro-1-(methoxymethoxy)-1-phenylpent-3-en-2-yl] acetate (PubChem CID 102104348) has the molecular formula C15H17F3O4 and a molecular weight of 318.29 g/mol. Its IUPAC name is [(Z,1R)-5,5,5-trifluoro-1-(methoxymethoxy)-1-phenylpent-3-en-2-yl] acetate.

Molecular Properties

Compound Name[(Z,1R)-5,5,5-trifluoro-1-(methoxymethoxy)-1-phenylpent-3-en-2-yl] acetate
PubChem CID102104348
Molecular FormulaC15H17F3O4
Molecular Weight318.29 g/mol
Exact Mass318.11
IUPAC Name[(Z,1R)-5,5,5-trifluoro-1-(methoxymethoxy)-1-phenylpent-3-en-2-yl] acetate
SMILESCOCO[C@H](c1ccccc1)C(/C=C\C(F)(F)F)OC(C)=O
InChIInChI=1S/C15H17F3O4/c1-11(19)22-13(8-9-15(16,17)18)14(21-10-20-2)12-6-4-3-5-7-12/h3-9,13-14H,10H2,1-2H3/b9-8-/t13?,14-/m1/s1
InChIKeyLBYPGYWEUKOBSX-YWHCCUJGSA-N
XLogP3.40
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.29
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

[(1S,2R)-3,3,3-trifluoro-1,2-diphenylpropyl] acetate
CID 164670469
(2-methyl-1-phenylpent-4-enyl) acetate
CID 171782588
[(1R)-2-methoxy-1-phenylethyl] acetate
CID 101055201
(2-methyl-3-oxo-1-phenylpropyl) acetate
CID 122223707
[(E,1S)-1-(methoxymethoxy)-4-(trifluoromethyl)oct-2-enyl]benzene
CID 102104350
N-[(1R)-2-methoxy-1-phenylethyl]-N-(1,1,1-trifluorobut-3-en-2-yl)acetamide
CID 102418814
[(1S)-1-phenylpentyl] acetate
CID 12651064
(3R,4S,5R)-5-(methoxymethoxy)-5-phenylpentane-1,3,4-triol
CID 134857946
(2-dimethoxyphosphoryl-1-phenylpropyl) acetate
CID 122399816
(2-bromo-1,2-diphenylethyl) acetate
CID 13129278
(2R)-2-[(1R,2R)-1-hydroxy-2-(methoxymethoxy)-2-phenylethyl]cyclopentan-1-one
CID 135042856
methyl 3-acetyloxy-2,3-diphenylpropanoate
CID 23262242

Frequently Asked Questions

What is the IUPAC name of [(Z,1R)-5,5,5-trifluoro-1-(methoxymethoxy)-1-phenylpent-3-en-2-yl] acetate?
The IUPAC name of [(Z,1R)-5,5,5-trifluoro-1-(methoxymethoxy)-1-phenylpent-3-en-2-yl] acetate (CID 102104348) is [(Z,1R)-5,5,5-trifluoro-1-(methoxymethoxy)-1-phenylpent-3-en-2-yl] acetate.
What is the SMILES notation for [(Z,1R)-5,5,5-trifluoro-1-(methoxymethoxy)-1-phenylpent-3-en-2-yl] acetate?
The canonical SMILES for [(Z,1R)-5,5,5-trifluoro-1-(methoxymethoxy)-1-phenylpent-3-en-2-yl] acetate is COCO[C@H](c1ccccc1)C(/C=C\C(F)(F)F)OC(C)=O.
What is the InChIKey of [(Z,1R)-5,5,5-trifluoro-1-(methoxymethoxy)-1-phenylpent-3-en-2-yl] acetate?
The InChIKey is LBYPGYWEUKOBSX-YWHCCUJGSA-N. The full InChI is InChI=1S/C15H17F3O4/c1-11(19)22-13(8-9-15(16,17)18)14(21-10-20-2)12-6-4-3-5-7-12/h3-9,13-14H,10H2,1-2H3/b9-8-/t13?,14-/m1/s1.
What are the key properties of [(Z,1R)-5,5,5-trifluoro-1-(methoxymethoxy)-1-phenylpent-3-en-2-yl] acetate?
[(Z,1R)-5,5,5-trifluoro-1-(methoxymethoxy)-1-phenylpent-3-en-2-yl] acetate has a molecular weight of 318.29 g/mol, XLogP of 3.40, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z,1R)-5,5,5-trifluoro-1-(methoxymethoxy)-1-phenylpent-3-en-2-yl] acetate is sourced from PubChem (CID 102104348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).