ethyl 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate

C6H6F6O3 — CID 13384220

IUPACethyl 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate
SMILESCCOC(=O)C(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C6H6F6O3/c1-2-15-3(13)4(14,5(7,8)9)6(10,11)12/h14H,2H2,1H3
InChIKeyOLCRCPCKHIILMR-UHFFFAOYSA-N
MW240.10 g/mol
LogP1.41
Rot. Bonds2

About ethyl 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate

ethyl 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate (PubChem CID 13384220) has the molecular formula C6H6F6O3 and a molecular weight of 240.10 g/mol. Its IUPAC name is ethyl 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate.

Molecular Properties

Compound Nameethyl 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate
PubChem CID13384220
Molecular FormulaC6H6F6O3
Molecular Weight240.10 g/mol
Exact Mass240.02
IUPAC Nameethyl 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate
SMILESCCOC(=O)C(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C6H6F6O3/c1-2-15-3(13)4(14,5(7,8)9)6(10,11)12/h14H,2H2,1H3
InChIKeyOLCRCPCKHIILMR-UHFFFAOYSA-N
XLogP1.41
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.10
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate?
The IUPAC name of ethyl 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate (CID 13384220) is ethyl 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate.
What is the SMILES notation for ethyl 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate?
The canonical SMILES for ethyl 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate is CCOC(=O)C(O)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of ethyl 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate?
The InChIKey is OLCRCPCKHIILMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F6O3/c1-2-15-3(13)4(14,5(7,8)9)6(10,11)12/h14H,2H2,1H3.
What are the key properties of ethyl 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate?
ethyl 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate has a molecular weight of 240.10 g/mol, XLogP of 1.41, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate is sourced from PubChem (CID 13384220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).