ethyl 5-phenyl-2-(2,2,2-trifluoroacetyl)pentanoate

C15H17F3O3 — CID 14435905

IUPACethyl 5-phenyl-2-(2,2,2-trifluoroacetyl)pentanoate
SMILESCCOC(=O)C(CCCc1ccccc1)C(=O)C(F)(F)F
InChIInChI=1S/C15H17F3O3/c1-2-21-14(20)12(13(19)15(16,17)18)10-6-9-11-7-4-3-5-8-11/h3-5,7-8,12H,2,6,9-10H2,1H3
InChIKeyDZEFWRLWRYEBJH-UHFFFAOYSA-N
MW302.29 g/mol
LogP3.32
Rot. Bonds7

About ethyl 5-phenyl-2-(2,2,2-trifluoroacetyl)pentanoate

ethyl 5-phenyl-2-(2,2,2-trifluoroacetyl)pentanoate (PubChem CID 14435905) has the molecular formula C15H17F3O3 and a molecular weight of 302.29 g/mol. Its IUPAC name is ethyl 5-phenyl-2-(2,2,2-trifluoroacetyl)pentanoate.

Molecular Properties

Compound Nameethyl 5-phenyl-2-(2,2,2-trifluoroacetyl)pentanoate
PubChem CID14435905
Molecular FormulaC15H17F3O3
Molecular Weight302.29 g/mol
Exact Mass302.11
IUPAC Nameethyl 5-phenyl-2-(2,2,2-trifluoroacetyl)pentanoate
SMILESCCOC(=O)C(CCCc1ccccc1)C(=O)C(F)(F)F
InChIInChI=1S/C15H17F3O3/c1-2-21-14(20)12(13(19)15(16,17)18)10-6-9-11-7-4-3-5-8-11/h3-5,7-8,12H,2,6,9-10H2,1H3
InChIKeyDZEFWRLWRYEBJH-UHFFFAOYSA-N
XLogP3.32
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.29
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-acetyl-5-phenylpentanoate
CID 14921745
diethyl 2-(4-phenylbutyl)propanedioate
CID 10661321
ethyl 2-benzoyl-5-phenylpentanoate
CID 57081921
(2S)-2-ethoxycarbonyl-10-phenyldecanoic acid
CID 129394808
(2S)-2-benzyl-3-ethoxy-3-oxopropanoic acid
CID 879209
diethyl 2-[3-(4-chlorophenyl)propyl]propanedioate
CID 54537439
ethyl 2-cyano-5-phenylpentanoate
CID 14921743
5-(3-chlorophenyl)-2-ethoxycarbonylpentanoic acid
CID 54177439
ethyl 3-oxo-4-phenyl-2-(2-phenylethyl)butanoate
CID 139793390
2-benzyl-3-ethoxy-3-oxopropanoic acid;ethane
CID 91542343
ethyl 4-phenyl-2-(2,2,2-trifluoroethylamino)butanoate
CID 62879401
butylbenzene;ethyl carbamate
CID 175305774

Frequently Asked Questions

What is the IUPAC name of ethyl 5-phenyl-2-(2,2,2-trifluoroacetyl)pentanoate?
The IUPAC name of ethyl 5-phenyl-2-(2,2,2-trifluoroacetyl)pentanoate (CID 14435905) is ethyl 5-phenyl-2-(2,2,2-trifluoroacetyl)pentanoate.
What is the SMILES notation for ethyl 5-phenyl-2-(2,2,2-trifluoroacetyl)pentanoate?
The canonical SMILES for ethyl 5-phenyl-2-(2,2,2-trifluoroacetyl)pentanoate is CCOC(=O)C(CCCc1ccccc1)C(=O)C(F)(F)F.
What is the InChIKey of ethyl 5-phenyl-2-(2,2,2-trifluoroacetyl)pentanoate?
The InChIKey is DZEFWRLWRYEBJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3O3/c1-2-21-14(20)12(13(19)15(16,17)18)10-6-9-11-7-4-3-5-8-11/h3-5,7-8,12H,2,6,9-10H2,1H3.
What are the key properties of ethyl 5-phenyl-2-(2,2,2-trifluoroacetyl)pentanoate?
ethyl 5-phenyl-2-(2,2,2-trifluoroacetyl)pentanoate has a molecular weight of 302.29 g/mol, XLogP of 3.32, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-phenyl-2-(2,2,2-trifluoroacetyl)pentanoate is sourced from PubChem (CID 14435905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).