ethyl (E)-4,4,4-trifluoro-2-(2,2,2-trifluoroethyl)but-2-enoate

C8H8F6O2 — CID 25231732

IUPACethyl (E)-4,4,4-trifluoro-2-(2,2,2-trifluoroethyl)but-2-enoate
SMILESCCOC(=O)/C(=C/C(F)(F)F)CC(F)(F)F
InChIInChI=1S/C8H8F6O2/c1-2-16-6(15)5(3-7(9,10)11)4-8(12,13)14/h3H,2,4H2,1H3/b5-3+
InChIKeyAIPRIZXZVIWRCL-HWKANZROSA-N
MW250.14 g/mol
LogP2.99
Rot. Bonds3

About ethyl (E)-4,4,4-trifluoro-2-(2,2,2-trifluoroethyl)but-2-enoate

ethyl (E)-4,4,4-trifluoro-2-(2,2,2-trifluoroethyl)but-2-enoate (PubChem CID 25231732) has the molecular formula C8H8F6O2 and a molecular weight of 250.14 g/mol. Its IUPAC name is ethyl (E)-4,4,4-trifluoro-2-(2,2,2-trifluoroethyl)but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4,4,4-trifluoro-2-(2,2,2-trifluoroethyl)but-2-enoate
PubChem CID25231732
Molecular FormulaC8H8F6O2
Molecular Weight250.14 g/mol
Exact Mass250.04
IUPAC Nameethyl (E)-4,4,4-trifluoro-2-(2,2,2-trifluoroethyl)but-2-enoate
SMILESCCOC(=O)/C(=C/C(F)(F)F)CC(F)(F)F
InChIInChI=1S/C8H8F6O2/c1-2-16-6(15)5(3-7(9,10)11)4-8(12,13)14/h3H,2,4H2,1H3/b5-3+
InChIKeyAIPRIZXZVIWRCL-HWKANZROSA-N
XLogP2.99
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.14
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (E)-4,4,4-trifluoro-2-(2,2,2-trifluoroethyl)but-2-enoate?
The IUPAC name of ethyl (E)-4,4,4-trifluoro-2-(2,2,2-trifluoroethyl)but-2-enoate (CID 25231732) is ethyl (E)-4,4,4-trifluoro-2-(2,2,2-trifluoroethyl)but-2-enoate.
What is the SMILES notation for ethyl (E)-4,4,4-trifluoro-2-(2,2,2-trifluoroethyl)but-2-enoate?
The canonical SMILES for ethyl (E)-4,4,4-trifluoro-2-(2,2,2-trifluoroethyl)but-2-enoate is CCOC(=O)/C(=C/C(F)(F)F)CC(F)(F)F.
What is the InChIKey of ethyl (E)-4,4,4-trifluoro-2-(2,2,2-trifluoroethyl)but-2-enoate?
The InChIKey is AIPRIZXZVIWRCL-HWKANZROSA-N. The full InChI is InChI=1S/C8H8F6O2/c1-2-16-6(15)5(3-7(9,10)11)4-8(12,13)14/h3H,2,4H2,1H3/b5-3+.
What are the key properties of ethyl (E)-4,4,4-trifluoro-2-(2,2,2-trifluoroethyl)but-2-enoate?
ethyl (E)-4,4,4-trifluoro-2-(2,2,2-trifluoroethyl)but-2-enoate has a molecular weight of 250.14 g/mol, XLogP of 2.99, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4,4,4-trifluoro-2-(2,2,2-trifluoroethyl)but-2-enoate is sourced from PubChem (CID 25231732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).