1-phenylethyl 3,3,3-trifluoro-2-octoxypropanoate

C19H27F3O3 — CID 22913404

IUPAC1-phenylethyl 3,3,3-trifluoro-2-octoxypropanoate
SMILESCCCCCCCCOC(C(=O)OC(C)c1ccccc1)C(F)(F)F
InChIInChI=1S/C19H27F3O3/c1-3-4-5-6-7-11-14-24-17(19(20,21)22)18(23)25-15(2)16-12-9-8-10-13-16/h8-10,12-13,15,17H,3-7,11,14H2,1-2H3
InChIKeyZEMKIRRXYICJSO-UHFFFAOYSA-N
MW360.42 g/mol
LogP5.60
Rot. Bonds11

About 1-phenylethyl 3,3,3-trifluoro-2-octoxypropanoate

1-phenylethyl 3,3,3-trifluoro-2-octoxypropanoate (PubChem CID 22913404) has the molecular formula C19H27F3O3 and a molecular weight of 360.42 g/mol. Its IUPAC name is 1-phenylethyl 3,3,3-trifluoro-2-octoxypropanoate.

Molecular Properties

Compound Name1-phenylethyl 3,3,3-trifluoro-2-octoxypropanoate
PubChem CID22913404
Molecular FormulaC19H27F3O3
Molecular Weight360.42 g/mol
Exact Mass360.19
IUPAC Name1-phenylethyl 3,3,3-trifluoro-2-octoxypropanoate
SMILESCCCCCCCCOC(C(=O)OC(C)c1ccccc1)C(F)(F)F
InChIInChI=1S/C19H27F3O3/c1-3-4-5-6-7-11-14-24-17(19(20,21)22)18(23)25-15(2)16-12-9-8-10-13-16/h8-10,12-13,15,17H,3-7,11,14H2,1-2H3
InChIKeyZEMKIRRXYICJSO-UHFFFAOYSA-N
XLogP5.60
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.42
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-phenylethyl 2-decoxy-3,3,3-trifluoropropanoate
CID 22913241
1-phenylethyl 2-methyloctanoate
CID 121241177
butyl 3,3,3-trifluoro-2-hexoxypropanoate
CID 22913455
1-phenylethyl 2-butyloctanoate
CID 129279140
3,3,3-trifluoro-2-hexoxypropanoic acid
CID 22913377
1-pentoxyethylbenzene;hydrate
CID 174634303
ethyl 2-heptoxy-2-phenylacetate
CID 106676796
1-(1-hexadecoxyethyl)-4-phenylbenzene
CID 57138452
1-(1-hexoxyethyl)-4-phenylbenzene
CID 57158562
1-(1-octoxyethyl)-4-phenylbenzene
CID 57076117
1-(1-heptoxyethyl)-4-phenylbenzene
CID 57043639
1-[4-(4-hexylphenyl)phenyl]ethyl 2-octoxypropanoate
CID 22162439

Frequently Asked Questions

What is the IUPAC name of 1-phenylethyl 3,3,3-trifluoro-2-octoxypropanoate?
The IUPAC name of 1-phenylethyl 3,3,3-trifluoro-2-octoxypropanoate (CID 22913404) is 1-phenylethyl 3,3,3-trifluoro-2-octoxypropanoate.
What is the SMILES notation for 1-phenylethyl 3,3,3-trifluoro-2-octoxypropanoate?
The canonical SMILES for 1-phenylethyl 3,3,3-trifluoro-2-octoxypropanoate is CCCCCCCCOC(C(=O)OC(C)c1ccccc1)C(F)(F)F.
What is the InChIKey of 1-phenylethyl 3,3,3-trifluoro-2-octoxypropanoate?
The InChIKey is ZEMKIRRXYICJSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27F3O3/c1-3-4-5-6-7-11-14-24-17(19(20,21)22)18(23)25-15(2)16-12-9-8-10-13-16/h8-10,12-13,15,17H,3-7,11,14H2,1-2H3.
What are the key properties of 1-phenylethyl 3,3,3-trifluoro-2-octoxypropanoate?
1-phenylethyl 3,3,3-trifluoro-2-octoxypropanoate has a molecular weight of 360.42 g/mol, XLogP of 5.60, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylethyl 3,3,3-trifluoro-2-octoxypropanoate is sourced from PubChem (CID 22913404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).