1-[3,5-bis(trifluoromethyl)phenyl]ethenyl acetate

C12H8F6O2 — CID 131847273

IUPAC1-[3,5-bis(trifluoromethyl)phenyl]ethenyl acetate
SMILESC=C(OC(C)=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C12H8F6O2/c1-6(20-7(2)19)8-3-9(11(13,14)15)5-10(4-8)12(16,17)18/h3-5H,1H2,2H3
InChIKeyMDQROGUVYJPAJN-UHFFFAOYSA-N
MW298.18 g/mol
LogP4.26
Rot. Bonds2

About 1-[3,5-bis(trifluoromethyl)phenyl]ethenyl acetate

1-[3,5-bis(trifluoromethyl)phenyl]ethenyl acetate (PubChem CID 131847273) has the molecular formula C12H8F6O2 and a molecular weight of 298.18 g/mol. Its IUPAC name is 1-[3,5-bis(trifluoromethyl)phenyl]ethenyl acetate.

Molecular Properties

Compound Name1-[3,5-bis(trifluoromethyl)phenyl]ethenyl acetate
PubChem CID131847273
Molecular FormulaC12H8F6O2
Molecular Weight298.18 g/mol
Exact Mass298.04
IUPAC Name1-[3,5-bis(trifluoromethyl)phenyl]ethenyl acetate
SMILESC=C(OC(C)=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C12H8F6O2/c1-6(20-7(2)19)8-3-9(11(13,14)15)5-10(4-8)12(16,17)18/h3-5H,1H2,2H3
InChIKeyMDQROGUVYJPAJN-UHFFFAOYSA-N
XLogP4.26
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.18
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]ethenyl acetate?
The IUPAC name of 1-[3,5-bis(trifluoromethyl)phenyl]ethenyl acetate (CID 131847273) is 1-[3,5-bis(trifluoromethyl)phenyl]ethenyl acetate.
What is the SMILES notation for 1-[3,5-bis(trifluoromethyl)phenyl]ethenyl acetate?
The canonical SMILES for 1-[3,5-bis(trifluoromethyl)phenyl]ethenyl acetate is C=C(OC(C)=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of 1-[3,5-bis(trifluoromethyl)phenyl]ethenyl acetate?
The InChIKey is MDQROGUVYJPAJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F6O2/c1-6(20-7(2)19)8-3-9(11(13,14)15)5-10(4-8)12(16,17)18/h3-5H,1H2,2H3.
What are the key properties of 1-[3,5-bis(trifluoromethyl)phenyl]ethenyl acetate?
1-[3,5-bis(trifluoromethyl)phenyl]ethenyl acetate has a molecular weight of 298.18 g/mol, XLogP of 4.26, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(trifluoromethyl)phenyl]ethenyl acetate is sourced from PubChem (CID 131847273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).