methyl 3,3-dimethoxy-2-(trifluoromethyl)prop-2-enoate

C7H9F3O4 — CID 23263295

IUPACmethyl 3,3-dimethoxy-2-(trifluoromethyl)prop-2-enoate
SMILESCOC(=O)C(=C(OC)OC)C(F)(F)F
InChIInChI=1S/C7H9F3O4/c1-12-5(11)4(7(8,9)10)6(13-2)14-3/h1-3H3
InChIKeyTZUTUOZBJHHPFK-UHFFFAOYSA-N
MW214.14 g/mol
LogP1.23
Rot. Bonds3

About methyl 3,3-dimethoxy-2-(trifluoromethyl)prop-2-enoate

methyl 3,3-dimethoxy-2-(trifluoromethyl)prop-2-enoate (PubChem CID 23263295) has the molecular formula C7H9F3O4 and a molecular weight of 214.14 g/mol. Its IUPAC name is methyl 3,3-dimethoxy-2-(trifluoromethyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl 3,3-dimethoxy-2-(trifluoromethyl)prop-2-enoate
PubChem CID23263295
Molecular FormulaC7H9F3O4
Molecular Weight214.14 g/mol
Exact Mass214.05
IUPAC Namemethyl 3,3-dimethoxy-2-(trifluoromethyl)prop-2-enoate
SMILESCOC(=O)C(=C(OC)OC)C(F)(F)F
InChIInChI=1S/C7H9F3O4/c1-12-5(11)4(7(8,9)10)6(13-2)14-3/h1-3H3
InChIKeyTZUTUOZBJHHPFK-UHFFFAOYSA-N
XLogP1.23
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.14
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Methyl 3,3-diethoxy-2-(trifluoromethyl)prop-2-enoate
CID 23264547
Ethyl 3,3-dimethoxy-2-(trifluoromethyl)prop-2-enoate
CID 23264469

Frequently Asked Questions

What is the IUPAC name of methyl 3,3-dimethoxy-2-(trifluoromethyl)prop-2-enoate?
The IUPAC name of methyl 3,3-dimethoxy-2-(trifluoromethyl)prop-2-enoate (CID 23263295) is methyl 3,3-dimethoxy-2-(trifluoromethyl)prop-2-enoate.
What is the SMILES notation for methyl 3,3-dimethoxy-2-(trifluoromethyl)prop-2-enoate?
The canonical SMILES for methyl 3,3-dimethoxy-2-(trifluoromethyl)prop-2-enoate is COC(=O)C(=C(OC)OC)C(F)(F)F.
What is the InChIKey of methyl 3,3-dimethoxy-2-(trifluoromethyl)prop-2-enoate?
The InChIKey is TZUTUOZBJHHPFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F3O4/c1-12-5(11)4(7(8,9)10)6(13-2)14-3/h1-3H3.
What are the key properties of methyl 3,3-dimethoxy-2-(trifluoromethyl)prop-2-enoate?
methyl 3,3-dimethoxy-2-(trifluoromethyl)prop-2-enoate has a molecular weight of 214.14 g/mol, XLogP of 1.23, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,3-dimethoxy-2-(trifluoromethyl)prop-2-enoate is sourced from PubChem (CID 23263295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).