methyl 4,4,4-trifluoro-3-hydroxy-2-methylidene-3-(1-methylimidazol-2-yl)butanoate

C10H11F3N2O3 — CID 17479186

IUPACmethyl 4,4,4-trifluoro-3-hydroxy-2-methylidene-3-(1-methylimidazol-2-yl)butanoate
SMILESC=C(C(=O)OC)C(O)(c1nccn1C)C(F)(F)F
InChIInChI=1S/C10H11F3N2O3/c1-6(7(16)18-3)9(17,10(11,12)13)8-14-4-5-15(8)2/h4-5,17H,1H2,2-3H3
InChIKeyWRGDGTSOXGJGDW-UHFFFAOYSA-N
MW264.20 g/mol
LogP0.90
Rot. Bonds3

About methyl 4,4,4-trifluoro-3-hydroxy-2-methylidene-3-(1-methylimidazol-2-yl)butanoate

methyl 4,4,4-trifluoro-3-hydroxy-2-methylidene-3-(1-methylimidazol-2-yl)butanoate (PubChem CID 17479186) has the molecular formula C10H11F3N2O3 and a molecular weight of 264.20 g/mol. Its IUPAC name is methyl 4,4,4-trifluoro-3-hydroxy-2-methylidene-3-(1-methylimidazol-2-yl)butanoate.

Molecular Properties

Compound Namemethyl 4,4,4-trifluoro-3-hydroxy-2-methylidene-3-(1-methylimidazol-2-yl)butanoate
PubChem CID17479186
Molecular FormulaC10H11F3N2O3
Molecular Weight264.20 g/mol
Exact Mass264.07
IUPAC Namemethyl 4,4,4-trifluoro-3-hydroxy-2-methylidene-3-(1-methylimidazol-2-yl)butanoate
SMILESC=C(C(=O)OC)C(O)(c1nccn1C)C(F)(F)F
InChIInChI=1S/C10H11F3N2O3/c1-6(7(16)18-3)9(17,10(11,12)13)8-14-4-5-15(8)2/h4-5,17H,1H2,2-3H3
InChIKeyWRGDGTSOXGJGDW-UHFFFAOYSA-N
XLogP0.90
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.20
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 methyl 4,4,4-trifluoro-3-hydroxy-2-methylidene-3-(1-methylimidazol-2-yl)butanoate?
The IUPAC name of methyl 4,4,4-trifluoro-3-hydroxy-2-methylidene-3-(1-methylimidazol-2-yl)butanoate (CID 17479186) is methyl 4,4,4-trifluoro-3-hydroxy-2-methylidene-3-(1-methylimidazol-2-yl)butanoate.
What is the SMILES notation for methyl 4,4,4-trifluoro-3-hydroxy-2-methylidene-3-(1-methylimidazol-2-yl)butanoate?
The canonical SMILES for methyl 4,4,4-trifluoro-3-hydroxy-2-methylidene-3-(1-methylimidazol-2-yl)butanoate is C=C(C(=O)OC)C(O)(c1nccn1C)C(F)(F)F.
What is the InChIKey of methyl 4,4,4-trifluoro-3-hydroxy-2-methylidene-3-(1-methylimidazol-2-yl)butanoate?
The InChIKey is WRGDGTSOXGJGDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3N2O3/c1-6(7(16)18-3)9(17,10(11,12)13)8-14-4-5-15(8)2/h4-5,17H,1H2,2-3H3.
What are the key properties of methyl 4,4,4-trifluoro-3-hydroxy-2-methylidene-3-(1-methylimidazol-2-yl)butanoate?
methyl 4,4,4-trifluoro-3-hydroxy-2-methylidene-3-(1-methylimidazol-2-yl)butanoate has a molecular weight of 264.20 g/mol, XLogP of 0.90, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,4,4-trifluoro-3-hydroxy-2-methylidene-3-(1-methylimidazol-2-yl)butanoate is sourced from PubChem (CID 17479186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).