Ethyl 3,3,3-trifluoro-2-hydroxy-2-methylpropanoate

C6H9F3O3 — CID 10867048

IUPACethyl 3,3,3-trifluoro-2-hydroxy-2-methylpropanoate
SMILESCCOC(=O)C(C)(C(F)(F)F)O
InChIInChI=1S/C6H9F3O3/c1-3-12-4(10)5(2,11)6(7,8)9/h11H,3H2,1-2H3
InChIKeyHUCCJSWZXCFGFK-UHFFFAOYSA-N
MW186.13 g/mol
LogP1.20
Rot. Bonds3

About Ethyl 3,3,3-trifluoro-2-hydroxy-2-methylpropanoate

Ethyl 3,3,3-trifluoro-2-hydroxy-2-methylpropanoate (PubChem CID 10867048) has the molecular formula C6H9F3O3 and a molecular weight of 186.13 g/mol. Its IUPAC name is ethyl 3,3,3-trifluoro-2-hydroxy-2-methylpropanoate.

Molecular Properties

Compound NameEthyl 3,3,3-trifluoro-2-hydroxy-2-methylpropanoate
PubChem CID10867048
Molecular FormulaC6H9F3O3
Molecular Weight186.13 g/mol
Exact Mass186.05
IUPAC Nameethyl 3,3,3-trifluoro-2-hydroxy-2-methylpropanoate
SMILESCCOC(=O)C(C)(C(F)(F)F)O
InChIInChI=1S/C6H9F3O3/c1-3-12-4(10)5(2,11)6(7,8)9/h11H,3H2,1-2H3
InChIKeyHUCCJSWZXCFGFK-UHFFFAOYSA-N
XLogP1.20
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms12
Complexity177

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.13
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

Ethyl 2-hydroxyisobutyrate
CID 6653
Ethyl 3,3,3-trifluoro-2-hydroxypropanoate
CID 2758935
Ethyl 2-hydroxy-3,3,3-trifluoro-2-trifluoromethylpropionate
CID 13384220
2-(2,2,2-Trifluoroethoxy)propanoic acid
CID 10511382
Methyl 3,3,3-trifluoro-2-hydroxy-2-methylpropanoate
CID 13384224
2-[(1,1,1-Trifluoro-2-methylpropan-2-yl)oxy]acetic acid
CID 86635123
2-Methyl-2-(2,2,2-trifluoroethoxy)propanoic acid
CID 89686659
(S)-3,3,3-trifluoro-2-hydroxy-2-methyl-propionic acid ethyl ester
CID 11030517
Propan-2-yl 2-hydroxy-2-methylpropanoate
CID 23424266
(R)-3,3,3-trifluoro-2-hydroxy-2-methyl-propionic acid ethyl ester
CID 26985621
Butanoic acid, 2-hydroxy-2-(trifluoromethyl)-, ethyl ester
CID 57437841
Propan-2-yl 3,3,3-trifluoro-2-hydroxypropanoate
CID 71346257

Frequently Asked Questions

What is the IUPAC name of Ethyl 3,3,3-trifluoro-2-hydroxy-2-methylpropanoate?
The IUPAC name of Ethyl 3,3,3-trifluoro-2-hydroxy-2-methylpropanoate (CID 10867048) is ethyl 3,3,3-trifluoro-2-hydroxy-2-methylpropanoate.
What is the SMILES notation for Ethyl 3,3,3-trifluoro-2-hydroxy-2-methylpropanoate?
The canonical SMILES for Ethyl 3,3,3-trifluoro-2-hydroxy-2-methylpropanoate is CCOC(=O)C(C)(C(F)(F)F)O.
What is the InChIKey of Ethyl 3,3,3-trifluoro-2-hydroxy-2-methylpropanoate?
The InChIKey is HUCCJSWZXCFGFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9F3O3/c1-3-12-4(10)5(2,11)6(7,8)9/h11H,3H2,1-2H3.
What are the key properties of Ethyl 3,3,3-trifluoro-2-hydroxy-2-methylpropanoate?
Ethyl 3,3,3-trifluoro-2-hydroxy-2-methylpropanoate has a molecular weight of 186.13 g/mol, XLogP of 1.20, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for Ethyl 3,3,3-trifluoro-2-hydroxy-2-methylpropanoate is sourced from PubChem (CID 10867048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).