1-phenylethyl 2-decoxy-3,3,3-trifluoropropanoate

C21H31F3O3 — CID 22913241

IUPAC1-phenylethyl 2-decoxy-3,3,3-trifluoropropanoate
SMILESCCCCCCCCCCOC(C(=O)OC(C)c1ccccc1)C(F)(F)F
InChIInChI=1S/C21H31F3O3/c1-3-4-5-6-7-8-9-13-16-26-19(21(22,23)24)20(25)27-17(2)18-14-11-10-12-15-18/h10-12,14-15,17,19H,3-9,13,16H2,1-2H3
InChIKeyUUTBMMFVIMUGKK-UHFFFAOYSA-N
MW388.47 g/mol
LogP6.38
Rot. Bonds13

About 1-phenylethyl 2-decoxy-3,3,3-trifluoropropanoate

1-phenylethyl 2-decoxy-3,3,3-trifluoropropanoate (PubChem CID 22913241) has the molecular formula C21H31F3O3 and a molecular weight of 388.47 g/mol. Its IUPAC name is 1-phenylethyl 2-decoxy-3,3,3-trifluoropropanoate.

Molecular Properties

Compound Name1-phenylethyl 2-decoxy-3,3,3-trifluoropropanoate
PubChem CID22913241
Molecular FormulaC21H31F3O3
Molecular Weight388.47 g/mol
Exact Mass388.22
IUPAC Name1-phenylethyl 2-decoxy-3,3,3-trifluoropropanoate
SMILESCCCCCCCCCCOC(C(=O)OC(C)c1ccccc1)C(F)(F)F
InChIInChI=1S/C21H31F3O3/c1-3-4-5-6-7-8-9-13-16-26-19(21(22,23)24)20(25)27-17(2)18-14-11-10-12-15-18/h10-12,14-15,17,19H,3-9,13,16H2,1-2H3
InChIKeyUUTBMMFVIMUGKK-UHFFFAOYSA-N
XLogP6.38
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.47
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-phenylethyl 2-decoxy-3,3,3-trifluoropropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-phenylethyl 3,3,3-trifluoro-2-octoxypropanoate
CID 22913404
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 2-decoxy-3,3,3-trifluoropropanoate?
The IUPAC name of 1-phenylethyl 2-decoxy-3,3,3-trifluoropropanoate (CID 22913241) is 1-phenylethyl 2-decoxy-3,3,3-trifluoropropanoate.
What is the SMILES notation for 1-phenylethyl 2-decoxy-3,3,3-trifluoropropanoate?
The canonical SMILES for 1-phenylethyl 2-decoxy-3,3,3-trifluoropropanoate is CCCCCCCCCCOC(C(=O)OC(C)c1ccccc1)C(F)(F)F.
What is the InChIKey of 1-phenylethyl 2-decoxy-3,3,3-trifluoropropanoate?
The InChIKey is UUTBMMFVIMUGKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31F3O3/c1-3-4-5-6-7-8-9-13-16-26-19(21(22,23)24)20(25)27-17(2)18-14-11-10-12-15-18/h10-12,14-15,17,19H,3-9,13,16H2,1-2H3.
What are the key properties of 1-phenylethyl 2-decoxy-3,3,3-trifluoropropanoate?
1-phenylethyl 2-decoxy-3,3,3-trifluoropropanoate has a molecular weight of 388.47 g/mol, XLogP of 6.38, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylethyl 2-decoxy-3,3,3-trifluoropropanoate is sourced from PubChem (CID 22913241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).