1-ethoxyethyl 3,3-difluoro-2-(fluoromethyl)prop-2-enoate

C8H11F3O3 — CID 87529207

IUPAC1-ethoxyethyl 3,3-difluoro-2-(fluoromethyl)prop-2-enoate
SMILESCCOC(C)OC(=O)C(CF)=C(F)F
InChIInChI=1S/C8H11F3O3/c1-3-13-5(2)14-8(12)6(4-9)7(10)11/h5H,3-4H2,1-2H3
InChIKeyAWTREHMGHDHWKL-UHFFFAOYSA-N
MW212.17 g/mol
LogP2.03
Rot. Bonds5

About 1-ethoxyethyl 3,3-difluoro-2-(fluoromethyl)prop-2-enoate

1-ethoxyethyl 3,3-difluoro-2-(fluoromethyl)prop-2-enoate (PubChem CID 87529207) has the molecular formula C8H11F3O3 and a molecular weight of 212.17 g/mol. Its IUPAC name is 1-ethoxyethyl 3,3-difluoro-2-(fluoromethyl)prop-2-enoate.

Molecular Properties

Compound Name1-ethoxyethyl 3,3-difluoro-2-(fluoromethyl)prop-2-enoate
PubChem CID87529207
Molecular FormulaC8H11F3O3
Molecular Weight212.17 g/mol
Exact Mass212.07
IUPAC Name1-ethoxyethyl 3,3-difluoro-2-(fluoromethyl)prop-2-enoate
SMILESCCOC(C)OC(=O)C(CF)=C(F)F
InChIInChI=1S/C8H11F3O3/c1-3-13-5(2)14-8(12)6(4-9)7(10)11/h5H,3-4H2,1-2H3
InChIKeyAWTREHMGHDHWKL-UHFFFAOYSA-N
XLogP2.03
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.17
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethoxyethyl 3,3-difluoro-2-(fluoromethyl)prop-2-enoate?
The IUPAC name of 1-ethoxyethyl 3,3-difluoro-2-(fluoromethyl)prop-2-enoate (CID 87529207) is 1-ethoxyethyl 3,3-difluoro-2-(fluoromethyl)prop-2-enoate.
What is the SMILES notation for 1-ethoxyethyl 3,3-difluoro-2-(fluoromethyl)prop-2-enoate?
The canonical SMILES for 1-ethoxyethyl 3,3-difluoro-2-(fluoromethyl)prop-2-enoate is CCOC(C)OC(=O)C(CF)=C(F)F.
What is the InChIKey of 1-ethoxyethyl 3,3-difluoro-2-(fluoromethyl)prop-2-enoate?
The InChIKey is AWTREHMGHDHWKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3O3/c1-3-13-5(2)14-8(12)6(4-9)7(10)11/h5H,3-4H2,1-2H3.
What are the key properties of 1-ethoxyethyl 3,3-difluoro-2-(fluoromethyl)prop-2-enoate?
1-ethoxyethyl 3,3-difluoro-2-(fluoromethyl)prop-2-enoate has a molecular weight of 212.17 g/mol, XLogP of 2.03, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxyethyl 3,3-difluoro-2-(fluoromethyl)prop-2-enoate is sourced from PubChem (CID 87529207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).