ethyl 4,4,5,5,5-pentafluoropent-2-enoate

C7H7F5O2 — CID 11347794

IUPACethyl 4,4,5,5,5-pentafluoropent-2-enoate
SMILESCCOC(=O)C=CC(F)(F)C(F)(F)F
InChIInChI=1S/C7H7F5O2/c1-2-14-5(13)3-4-6(8,9)7(10,11)12/h3-4H,2H2,1H3
InChIKeyPEFMMBKOPDHJBA-UHFFFAOYSA-N
MW218.12 g/mol
LogP2.30
Rot. Bonds3

About ethyl 4,4,5,5,5-pentafluoropent-2-enoate

ethyl 4,4,5,5,5-pentafluoropent-2-enoate (PubChem CID 11347794) has the molecular formula C7H7F5O2 and a molecular weight of 218.12 g/mol. Its IUPAC name is ethyl 4,4,5,5,5-pentafluoropent-2-enoate.

Molecular Properties

Compound Nameethyl 4,4,5,5,5-pentafluoropent-2-enoate
PubChem CID11347794
Molecular FormulaC7H7F5O2
Molecular Weight218.12 g/mol
Exact Mass218.04
IUPAC Nameethyl 4,4,5,5,5-pentafluoropent-2-enoate
SMILESCCOC(=O)C=CC(F)(F)C(F)(F)F
InChIInChI=1S/C7H7F5O2/c1-2-14-5(13)3-4-6(8,9)7(10,11)12/h3-4H,2H2,1H3
InChIKeyPEFMMBKOPDHJBA-UHFFFAOYSA-N
XLogP2.30
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.12
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4,4,5,5,5-pentafluoropent-2-enoate?
The IUPAC name of ethyl 4,4,5,5,5-pentafluoropent-2-enoate (CID 11347794) is ethyl 4,4,5,5,5-pentafluoropent-2-enoate.
What is the SMILES notation for ethyl 4,4,5,5,5-pentafluoropent-2-enoate?
The canonical SMILES for ethyl 4,4,5,5,5-pentafluoropent-2-enoate is CCOC(=O)C=CC(F)(F)C(F)(F)F.
What is the InChIKey of ethyl 4,4,5,5,5-pentafluoropent-2-enoate?
The InChIKey is PEFMMBKOPDHJBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F5O2/c1-2-14-5(13)3-4-6(8,9)7(10,11)12/h3-4H,2H2,1H3.
What are the key properties of ethyl 4,4,5,5,5-pentafluoropent-2-enoate?
ethyl 4,4,5,5,5-pentafluoropent-2-enoate has a molecular weight of 218.12 g/mol, XLogP of 2.30, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,4,5,5,5-pentafluoropent-2-enoate is sourced from PubChem (CID 11347794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).