ethyl 4,4,4-trifluoro-3-hydroxy-2-methylidenebutanoate

C7H9F3O3 — CID 15416763

IUPACethyl 4,4,4-trifluoro-3-hydroxy-2-methylidenebutanoate
SMILESC=C(C(=O)OCC)C(O)C(F)(F)F
InChIInChI=1S/C7H9F3O3/c1-3-13-6(12)4(2)5(11)7(8,9)10/h5,11H,2-3H2,1H3
InChIKeyCXJPVONTGXEODJ-UHFFFAOYSA-N
MW198.14 g/mol
LogP1.03
Rot. Bonds3

About ethyl 4,4,4-trifluoro-3-hydroxy-2-methylidenebutanoate

ethyl 4,4,4-trifluoro-3-hydroxy-2-methylidenebutanoate (PubChem CID 15416763) has the molecular formula C7H9F3O3 and a molecular weight of 198.14 g/mol. Its IUPAC name is ethyl 4,4,4-trifluoro-3-hydroxy-2-methylidenebutanoate.

Molecular Properties

Compound Nameethyl 4,4,4-trifluoro-3-hydroxy-2-methylidenebutanoate
PubChem CID15416763
Molecular FormulaC7H9F3O3
Molecular Weight198.14 g/mol
Exact Mass198.05
IUPAC Nameethyl 4,4,4-trifluoro-3-hydroxy-2-methylidenebutanoate
SMILESC=C(C(=O)OCC)C(O)C(F)(F)F
InChIInChI=1S/C7H9F3O3/c1-3-13-6(12)4(2)5(11)7(8,9)10/h5,11H,2-3H2,1H3
InChIKeyCXJPVONTGXEODJ-UHFFFAOYSA-N
XLogP1.03
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.14
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4,4,4-trifluoro-3-hydroxy-2-methylidenebutanoate?
The IUPAC name of ethyl 4,4,4-trifluoro-3-hydroxy-2-methylidenebutanoate (CID 15416763) is ethyl 4,4,4-trifluoro-3-hydroxy-2-methylidenebutanoate.
What is the SMILES notation for ethyl 4,4,4-trifluoro-3-hydroxy-2-methylidenebutanoate?
The canonical SMILES for ethyl 4,4,4-trifluoro-3-hydroxy-2-methylidenebutanoate is C=C(C(=O)OCC)C(O)C(F)(F)F.
What is the InChIKey of ethyl 4,4,4-trifluoro-3-hydroxy-2-methylidenebutanoate?
The InChIKey is CXJPVONTGXEODJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F3O3/c1-3-13-6(12)4(2)5(11)7(8,9)10/h5,11H,2-3H2,1H3.
What are the key properties of ethyl 4,4,4-trifluoro-3-hydroxy-2-methylidenebutanoate?
ethyl 4,4,4-trifluoro-3-hydroxy-2-methylidenebutanoate has a molecular weight of 198.14 g/mol, XLogP of 1.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,4,4-trifluoro-3-hydroxy-2-methylidenebutanoate is sourced from PubChem (CID 15416763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).