ethyl 3-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxybutanoate

C16H19F3O5 — CID 604926

IUPACethyl 3-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxybutanoate
SMILESCCOC(=O)CC(C)OC(=O)C(OC)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C16H19F3O5/c1-4-23-13(20)10-11(2)24-14(21)15(22-3,16(17,18)19)12-8-6-5-7-9-12/h5-9,11H,4,10H2,1-3H3
InChIKeyBFFDZYLBVYMYFS-UHFFFAOYSA-N
MW348.32 g/mol
LogP2.98
Rot. Bonds7

About ethyl 3-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxybutanoate

ethyl 3-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxybutanoate (PubChem CID 604926) has the molecular formula C16H19F3O5 and a molecular weight of 348.32 g/mol. Its IUPAC name is ethyl 3-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxybutanoate.

Molecular Properties

Compound Nameethyl 3-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxybutanoate
PubChem CID604926
Molecular FormulaC16H19F3O5
Molecular Weight348.32 g/mol
Exact Mass348.12
IUPAC Nameethyl 3-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxybutanoate
SMILESCCOC(=O)CC(C)OC(=O)C(OC)(c1ccccc1)C(F)(F)F
InChIInChI=1S/C16H19F3O5/c1-4-23-13(20)10-11(2)24-14(21)15(22-3,16(17,18)19)12-8-6-5-7-9-12/h5-9,11H,4,10H2,1-3H3
InChIKeyBFFDZYLBVYMYFS-UHFFFAOYSA-N
XLogP2.98
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.32
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxybutanoate?
The IUPAC name of ethyl 3-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxybutanoate (CID 604926) is ethyl 3-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxybutanoate.
What is the SMILES notation for ethyl 3-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxybutanoate?
The canonical SMILES for ethyl 3-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxybutanoate is CCOC(=O)CC(C)OC(=O)C(OC)(c1ccccc1)C(F)(F)F.
What is the InChIKey of ethyl 3-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxybutanoate?
The InChIKey is BFFDZYLBVYMYFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3O5/c1-4-23-13(20)10-11(2)24-14(21)15(22-3,16(17,18)19)12-8-6-5-7-9-12/h5-9,11H,4,10H2,1-3H3.
What are the key properties of ethyl 3-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxybutanoate?
ethyl 3-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxybutanoate has a molecular weight of 348.32 g/mol, XLogP of 2.98, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxybutanoate is sourced from PubChem (CID 604926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).