ethyl (E)-2,3,4-trifluoropent-2-enoate

C7H9F3O2 — CID 87870484

IUPACethyl (E)-2,3,4-trifluoropent-2-enoate
SMILESCCOC(=O)/C(F)=C(\F)C(C)F
InChIInChI=1S/C7H9F3O2/c1-3-12-7(11)6(10)5(9)4(2)8/h4H,3H2,1-2H3/b6-5+
InChIKeyYNRPEXBCJQSZLC-AATRIKPKSA-N
MW182.14 g/mol
LogP2.06
Rot. Bonds3

About ethyl (E)-2,3,4-trifluoropent-2-enoate

ethyl (E)-2,3,4-trifluoropent-2-enoate (PubChem CID 87870484) has the molecular formula C7H9F3O2 and a molecular weight of 182.14 g/mol. Its IUPAC name is ethyl (E)-2,3,4-trifluoropent-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2,3,4-trifluoropent-2-enoate
PubChem CID87870484
Molecular FormulaC7H9F3O2
Molecular Weight182.14 g/mol
Exact Mass182.06
IUPAC Nameethyl (E)-2,3,4-trifluoropent-2-enoate
SMILESCCOC(=O)/C(F)=C(\F)C(C)F
InChIInChI=1S/C7H9F3O2/c1-3-12-7(11)6(10)5(9)4(2)8/h4H,3H2,1-2H3/b6-5+
InChIKeyYNRPEXBCJQSZLC-AATRIKPKSA-N
XLogP2.06
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.14
LogP ≤ 52.06
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)-2,3,4-trifluoropent-2-enoate?
The IUPAC name of ethyl (E)-2,3,4-trifluoropent-2-enoate (CID 87870484) is ethyl (E)-2,3,4-trifluoropent-2-enoate.
What is the SMILES notation for ethyl (E)-2,3,4-trifluoropent-2-enoate?
The canonical SMILES for ethyl (E)-2,3,4-trifluoropent-2-enoate is CCOC(=O)/C(F)=C(\F)C(C)F.
What is the InChIKey of ethyl (E)-2,3,4-trifluoropent-2-enoate?
The InChIKey is YNRPEXBCJQSZLC-AATRIKPKSA-N. The full InChI is InChI=1S/C7H9F3O2/c1-3-12-7(11)6(10)5(9)4(2)8/h4H,3H2,1-2H3/b6-5+.
What are the key properties of ethyl (E)-2,3,4-trifluoropent-2-enoate?
ethyl (E)-2,3,4-trifluoropent-2-enoate has a molecular weight of 182.14 g/mol, XLogP of 2.06, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2,3,4-trifluoropent-2-enoate is sourced from PubChem (CID 87870484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).