(3,3,3-trifluoro-2-hydroxy-2-methoxycarbonylpropyl) 2,2-dimethylpropanoate

C10H15F3O5 — CID 58354443

IUPAC(3,3,3-trifluoro-2-hydroxy-2-methoxycarbonylpropyl) 2,2-dimethylpropanoate
SMILESCOC(=O)C(O)(COC(=O)C(C)(C)C)C(F)(F)F
InChIInChI=1S/C10H15F3O5/c1-8(2,3)6(14)18-5-9(16,7(15)17-4)10(11,12)13/h16H,5H2,1-4H3
InChIKeyWRKGZMFAQDQLFU-UHFFFAOYSA-N
MW272.22 g/mol
LogP1.04
Rot. Bonds3

About (3,3,3-trifluoro-2-hydroxy-2-methoxycarbonylpropyl) 2,2-dimethylpropanoate

(3,3,3-trifluoro-2-hydroxy-2-methoxycarbonylpropyl) 2,2-dimethylpropanoate (PubChem CID 58354443) has the molecular formula C10H15F3O5 and a molecular weight of 272.22 g/mol. Its IUPAC name is (3,3,3-trifluoro-2-hydroxy-2-methoxycarbonylpropyl) 2,2-dimethylpropanoate.

Molecular Properties

Compound Name(3,3,3-trifluoro-2-hydroxy-2-methoxycarbonylpropyl) 2,2-dimethylpropanoate
PubChem CID58354443
Molecular FormulaC10H15F3O5
Molecular Weight272.22 g/mol
Exact Mass272.09
IUPAC Name(3,3,3-trifluoro-2-hydroxy-2-methoxycarbonylpropyl) 2,2-dimethylpropanoate
SMILESCOC(=O)C(O)(COC(=O)C(C)(C)C)C(F)(F)F
InChIInChI=1S/C10H15F3O5/c1-8(2,3)6(14)18-5-9(16,7(15)17-4)10(11,12)13/h16H,5H2,1-4H3
InChIKeyWRKGZMFAQDQLFU-UHFFFAOYSA-N
XLogP1.04
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.22
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3,3,3-trifluoro-2-hydroxy-2-methoxycarbonylpropyl) 2,2-dimethylpropanoate?
The IUPAC name of (3,3,3-trifluoro-2-hydroxy-2-methoxycarbonylpropyl) 2,2-dimethylpropanoate (CID 58354443) is (3,3,3-trifluoro-2-hydroxy-2-methoxycarbonylpropyl) 2,2-dimethylpropanoate.
What is the SMILES notation for (3,3,3-trifluoro-2-hydroxy-2-methoxycarbonylpropyl) 2,2-dimethylpropanoate?
The canonical SMILES for (3,3,3-trifluoro-2-hydroxy-2-methoxycarbonylpropyl) 2,2-dimethylpropanoate is COC(=O)C(O)(COC(=O)C(C)(C)C)C(F)(F)F.
What is the InChIKey of (3,3,3-trifluoro-2-hydroxy-2-methoxycarbonylpropyl) 2,2-dimethylpropanoate?
The InChIKey is WRKGZMFAQDQLFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3O5/c1-8(2,3)6(14)18-5-9(16,7(15)17-4)10(11,12)13/h16H,5H2,1-4H3.
What are the key properties of (3,3,3-trifluoro-2-hydroxy-2-methoxycarbonylpropyl) 2,2-dimethylpropanoate?
(3,3,3-trifluoro-2-hydroxy-2-methoxycarbonylpropyl) 2,2-dimethylpropanoate has a molecular weight of 272.22 g/mol, XLogP of 1.04, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3,3-trifluoro-2-hydroxy-2-methoxycarbonylpropyl) 2,2-dimethylpropanoate is sourced from PubChem (CID 58354443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).