(1-chloro-2,2,2-trifluoroethyl) prop-2-enoate

C5H4ClF3O2 — CID 18402796

IUPAC(1-chloro-2,2,2-trifluoroethyl) prop-2-enoate
SMILESC=CC(=O)OC(Cl)C(F)(F)F
InChIInChI=1S/C5H4ClF3O2/c1-2-3(10)11-4(6)5(7,8)9/h2,4H,1H2
InChIKeyPJRIWSSDOOSKEJ-UHFFFAOYSA-N
MW188.53 g/mol
LogP1.84
Rot. Bonds2

About (1-chloro-2,2,2-trifluoroethyl) prop-2-enoate

(1-chloro-2,2,2-trifluoroethyl) prop-2-enoate (PubChem CID 18402796) has the molecular formula C5H4ClF3O2 and a molecular weight of 188.53 g/mol. Its IUPAC name is (1-chloro-2,2,2-trifluoroethyl) prop-2-enoate.

Molecular Properties

Compound Name(1-chloro-2,2,2-trifluoroethyl) prop-2-enoate
PubChem CID18402796
Molecular FormulaC5H4ClF3O2
Molecular Weight188.53 g/mol
Exact Mass187.99
IUPAC Name(1-chloro-2,2,2-trifluoroethyl) prop-2-enoate
SMILESC=CC(=O)OC(Cl)C(F)(F)F
InChIInChI=1S/C5H4ClF3O2/c1-2-3(10)11-4(6)5(7,8)9/h2,4H,1H2
InChIKeyPJRIWSSDOOSKEJ-UHFFFAOYSA-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': 'alkyl_halide', '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-chloro-2,2,2-trifluoroethyl) prop-2-enoate?
The IUPAC name of (1-chloro-2,2,2-trifluoroethyl) prop-2-enoate (CID 18402796) is (1-chloro-2,2,2-trifluoroethyl) prop-2-enoate.
What is the SMILES notation for (1-chloro-2,2,2-trifluoroethyl) prop-2-enoate?
The canonical SMILES for (1-chloro-2,2,2-trifluoroethyl) prop-2-enoate is C=CC(=O)OC(Cl)C(F)(F)F.
What is the InChIKey of (1-chloro-2,2,2-trifluoroethyl) prop-2-enoate?
The InChIKey is PJRIWSSDOOSKEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4ClF3O2/c1-2-3(10)11-4(6)5(7,8)9/h2,4H,1H2.
What are the key properties of (1-chloro-2,2,2-trifluoroethyl) prop-2-enoate?
(1-chloro-2,2,2-trifluoroethyl) prop-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 (1-chloro-2,2,2-trifluoroethyl) prop-2-enoate is sourced from PubChem (CID 18402796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).