1,1,2-trifluoroethyl (E)-3-(2-ethenylphenyl)-2-methylprop-2-enoate

C14H13F3O2 — CID 139915858

IUPAC1,1,2-trifluoroethyl (E)-3-(2-ethenylphenyl)-2-methylprop-2-enoate
SMILESC=Cc1ccccc1/C=C(\C)C(=O)OC(F)(F)CF
InChIInChI=1S/C14H13F3O2/c1-3-11-6-4-5-7-12(11)8-10(2)13(18)19-14(16,17)9-15/h3-8H,1,9H2,2H3/b10-8+
InChIKeyRERJOUPQLPMGDY-CSKARUKUSA-N
MW270.25 g/mol
LogP3.84
Rot. Bonds5

About 1,1,2-trifluoroethyl (E)-3-(2-ethenylphenyl)-2-methylprop-2-enoate

1,1,2-trifluoroethyl (E)-3-(2-ethenylphenyl)-2-methylprop-2-enoate (PubChem CID 139915858) has the molecular formula C14H13F3O2 and a molecular weight of 270.25 g/mol. Its IUPAC name is 1,1,2-trifluoroethyl (E)-3-(2-ethenylphenyl)-2-methylprop-2-enoate.

Molecular Properties

Compound Name1,1,2-trifluoroethyl (E)-3-(2-ethenylphenyl)-2-methylprop-2-enoate
PubChem CID139915858
Molecular FormulaC14H13F3O2
Molecular Weight270.25 g/mol
Exact Mass270.09
IUPAC Name1,1,2-trifluoroethyl (E)-3-(2-ethenylphenyl)-2-methylprop-2-enoate
SMILESC=Cc1ccccc1/C=C(\C)C(=O)OC(F)(F)CF
InChIInChI=1S/C14H13F3O2/c1-3-11-6-4-5-7-12(11)8-10(2)13(18)19-14(16,17)9-15/h3-8H,1,9H2,2H3/b10-8+
InChIKeyRERJOUPQLPMGDY-CSKARUKUSA-N
XLogP3.84
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.25
LogP ≤ 53.84
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 1,1,2-trifluoroethyl (E)-3-(2-ethenylphenyl)-2-methylprop-2-enoate?
The IUPAC name of 1,1,2-trifluoroethyl (E)-3-(2-ethenylphenyl)-2-methylprop-2-enoate (CID 139915858) is 1,1,2-trifluoroethyl (E)-3-(2-ethenylphenyl)-2-methylprop-2-enoate.
What is the SMILES notation for 1,1,2-trifluoroethyl (E)-3-(2-ethenylphenyl)-2-methylprop-2-enoate?
The canonical SMILES for 1,1,2-trifluoroethyl (E)-3-(2-ethenylphenyl)-2-methylprop-2-enoate is C=Cc1ccccc1/C=C(\C)C(=O)OC(F)(F)CF.
What is the InChIKey of 1,1,2-trifluoroethyl (E)-3-(2-ethenylphenyl)-2-methylprop-2-enoate?
The InChIKey is RERJOUPQLPMGDY-CSKARUKUSA-N. The full InChI is InChI=1S/C14H13F3O2/c1-3-11-6-4-5-7-12(11)8-10(2)13(18)19-14(16,17)9-15/h3-8H,1,9H2,2H3/b10-8+.
What are the key properties of 1,1,2-trifluoroethyl (E)-3-(2-ethenylphenyl)-2-methylprop-2-enoate?
1,1,2-trifluoroethyl (E)-3-(2-ethenylphenyl)-2-methylprop-2-enoate has a molecular weight of 270.25 g/mol, XLogP of 3.84, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2-trifluoroethyl (E)-3-(2-ethenylphenyl)-2-methylprop-2-enoate is sourced from PubChem (CID 139915858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).