prop-2-enyl 2-(chloromethyl)-3,3,3-trifluoropropanoate

C7H8ClF3O2 — CID 87523011

IUPACprop-2-enyl 2-(chloromethyl)-3,3,3-trifluoropropanoate
SMILESC=CCOC(=O)C(CCl)C(F)(F)F
InChIInChI=1S/C7H8ClF3O2/c1-2-3-13-6(12)5(4-8)7(9,10)11/h2,5H,1,3-4H2
InChIKeyMFLHWPACYDDWDV-UHFFFAOYSA-N
MW216.59 g/mol
LogP2.13
Rot. Bonds4

About prop-2-enyl 2-(chloromethyl)-3,3,3-trifluoropropanoate

prop-2-enyl 2-(chloromethyl)-3,3,3-trifluoropropanoate (PubChem CID 87523011) has the molecular formula C7H8ClF3O2 and a molecular weight of 216.59 g/mol. Its IUPAC name is prop-2-enyl 2-(chloromethyl)-3,3,3-trifluoropropanoate.

Molecular Properties

Compound Nameprop-2-enyl 2-(chloromethyl)-3,3,3-trifluoropropanoate
PubChem CID87523011
Molecular FormulaC7H8ClF3O2
Molecular Weight216.59 g/mol
Exact Mass216.02
IUPAC Nameprop-2-enyl 2-(chloromethyl)-3,3,3-trifluoropropanoate
SMILESC=CCOC(=O)C(CCl)C(F)(F)F
InChIInChI=1S/C7H8ClF3O2/c1-2-3-13-6(12)5(4-8)7(9,10)11/h2,5H,1,3-4H2
InChIKeyMFLHWPACYDDWDV-UHFFFAOYSA-N
XLogP2.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.59
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-(chloromethyl)-3,3,3-trifluoropropanoate?
The IUPAC name of prop-2-enyl 2-(chloromethyl)-3,3,3-trifluoropropanoate (CID 87523011) is prop-2-enyl 2-(chloromethyl)-3,3,3-trifluoropropanoate.
What is the SMILES notation for prop-2-enyl 2-(chloromethyl)-3,3,3-trifluoropropanoate?
The canonical SMILES for prop-2-enyl 2-(chloromethyl)-3,3,3-trifluoropropanoate is C=CCOC(=O)C(CCl)C(F)(F)F.
What is the InChIKey of prop-2-enyl 2-(chloromethyl)-3,3,3-trifluoropropanoate?
The InChIKey is MFLHWPACYDDWDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8ClF3O2/c1-2-3-13-6(12)5(4-8)7(9,10)11/h2,5H,1,3-4H2.
What are the key properties of prop-2-enyl 2-(chloromethyl)-3,3,3-trifluoropropanoate?
prop-2-enyl 2-(chloromethyl)-3,3,3-trifluoropropanoate has a molecular weight of 216.59 g/mol, XLogP of 2.13, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-(chloromethyl)-3,3,3-trifluoropropanoate is sourced from PubChem (CID 87523011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).