methyl 3,3,3-trifluoro-2-hydroxy-2-(hydroxymethyl)propanoate

C5H7F3O4 — CID 58354392

IUPACmethyl 3,3,3-trifluoro-2-hydroxy-2-(hydroxymethyl)propanoate
SMILESCOC(=O)C(O)(CO)C(F)(F)F
InChIInChI=1S/C5H7F3O4/c1-12-3(10)4(11,2-9)5(6,7)8/h9,11H,2H2,1H3
InChIKeyKVUMQVKJYXVFRE-UHFFFAOYSA-N
MW188.10 g/mol
LogP-0.55
Rot. Bonds2

About methyl 3,3,3-trifluoro-2-hydroxy-2-(hydroxymethyl)propanoate

methyl 3,3,3-trifluoro-2-hydroxy-2-(hydroxymethyl)propanoate (PubChem CID 58354392) has the molecular formula C5H7F3O4 and a molecular weight of 188.10 g/mol. Its IUPAC name is methyl 3,3,3-trifluoro-2-hydroxy-2-(hydroxymethyl)propanoate.

Molecular Properties

Compound Namemethyl 3,3,3-trifluoro-2-hydroxy-2-(hydroxymethyl)propanoate
PubChem CID58354392
Molecular FormulaC5H7F3O4
Molecular Weight188.10 g/mol
Exact Mass188.03
IUPAC Namemethyl 3,3,3-trifluoro-2-hydroxy-2-(hydroxymethyl)propanoate
SMILESCOC(=O)C(O)(CO)C(F)(F)F
InChIInChI=1S/C5H7F3O4/c1-12-3(10)4(11,2-9)5(6,7)8/h9,11H,2H2,1H3
InChIKeyKVUMQVKJYXVFRE-UHFFFAOYSA-N
XLogP-0.55
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.10
LogP ≤ 5-0.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3,3,3-trifluoro-2-hydroxy-2-(hydroxymethyl)propanoate?
The IUPAC name of methyl 3,3,3-trifluoro-2-hydroxy-2-(hydroxymethyl)propanoate (CID 58354392) is methyl 3,3,3-trifluoro-2-hydroxy-2-(hydroxymethyl)propanoate.
What is the SMILES notation for methyl 3,3,3-trifluoro-2-hydroxy-2-(hydroxymethyl)propanoate?
The canonical SMILES for methyl 3,3,3-trifluoro-2-hydroxy-2-(hydroxymethyl)propanoate is COC(=O)C(O)(CO)C(F)(F)F.
What is the InChIKey of methyl 3,3,3-trifluoro-2-hydroxy-2-(hydroxymethyl)propanoate?
The InChIKey is KVUMQVKJYXVFRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7F3O4/c1-12-3(10)4(11,2-9)5(6,7)8/h9,11H,2H2,1H3.
What are the key properties of methyl 3,3,3-trifluoro-2-hydroxy-2-(hydroxymethyl)propanoate?
methyl 3,3,3-trifluoro-2-hydroxy-2-(hydroxymethyl)propanoate has a molecular weight of 188.10 g/mol, XLogP of -0.55, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,3,3-trifluoro-2-hydroxy-2-(hydroxymethyl)propanoate is sourced from PubChem (CID 58354392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).