2,2,2-trifluoroethyl (E)-3-chloroprop-2-enoate

C5H4ClF3O2 — CID 14169638

IUPAC2,2,2-trifluoroethyl (E)-3-chloroprop-2-enoate
SMILESO=C(/C=C/Cl)OCC(F)(F)F
InChIInChI=1S/C5H4ClF3O2/c6-2-1-4(10)11-3-5(7,8)9/h1-2H,3H2/b2-1+
InChIKeyFENRRTUEJHEYIO-OWOJBTEDSA-N
MW188.53 g/mol
LogP1.84
Rot. Bonds2

About 2,2,2-trifluoroethyl (E)-3-chloroprop-2-enoate

2,2,2-trifluoroethyl (E)-3-chloroprop-2-enoate (PubChem CID 14169638) has the molecular formula C5H4ClF3O2 and a molecular weight of 188.53 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl (E)-3-chloroprop-2-enoate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl (E)-3-chloroprop-2-enoate
PubChem CID14169638
Molecular FormulaC5H4ClF3O2
Molecular Weight188.53 g/mol
Exact Mass187.99
IUPAC Name2,2,2-trifluoroethyl (E)-3-chloroprop-2-enoate
SMILESO=C(/C=C/Cl)OCC(F)(F)F
InChIInChI=1S/C5H4ClF3O2/c6-2-1-4(10)11-3-5(7,8)9/h1-2H,3H2/b2-1+
InChIKeyFENRRTUEJHEYIO-OWOJBTEDSA-N
XLogP1.84
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.53
LogP ≤ 51.84
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 2,2,2-trifluoroethyl (E)-3-chloroprop-2-enoate?
The IUPAC name of 2,2,2-trifluoroethyl (E)-3-chloroprop-2-enoate (CID 14169638) is 2,2,2-trifluoroethyl (E)-3-chloroprop-2-enoate.
What is the SMILES notation for 2,2,2-trifluoroethyl (E)-3-chloroprop-2-enoate?
The canonical SMILES for 2,2,2-trifluoroethyl (E)-3-chloroprop-2-enoate is O=C(/C=C/Cl)OCC(F)(F)F.
What is the InChIKey of 2,2,2-trifluoroethyl (E)-3-chloroprop-2-enoate?
The InChIKey is FENRRTUEJHEYIO-OWOJBTEDSA-N. The full InChI is InChI=1S/C5H4ClF3O2/c6-2-1-4(10)11-3-5(7,8)9/h1-2H,3H2/b2-1+.
What are the key properties of 2,2,2-trifluoroethyl (E)-3-chloroprop-2-enoate?
2,2,2-trifluoroethyl (E)-3-chloroprop-2-enoate has a molecular weight of 188.53 g/mol, XLogP of 1.84, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl (E)-3-chloroprop-2-enoate is sourced from PubChem (CID 14169638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).