[(Z)-4-[2,4-bis(trifluoromethyl)phenyl]-2-deuteriobut-3-en-2-yl] acetate

C14H12F6O2 — CID 10568189

IUPAC[(Z)-4-[2,4-bis(trifluoromethyl)phenyl]-2-deuteriobut-3-en-2-yl] acetate
SMILES[2H]C(C)(/C=C\c1ccc(C(F)(F)F)cc1C(F)(F)F)OC(C)=O
InChIInChI=1S/C14H12F6O2/c1-8(22-9(2)21)3-4-10-5-6-11(13(15,16)17)7-12(10)14(18,19)20/h3-8H,1-2H3/b4-3-/i8D
InChIKeyJITGUOJFVFKETI-CCXSKQSQSA-N
MW327.24 g/mol
LogP4.69
Rot. Bonds3

About [(Z)-4-[2,4-bis(trifluoromethyl)phenyl]-2-deuteriobut-3-en-2-yl] acetate

[(Z)-4-[2,4-bis(trifluoromethyl)phenyl]-2-deuteriobut-3-en-2-yl] acetate (PubChem CID 10568189) has the molecular formula C14H12F6O2 and a molecular weight of 327.24 g/mol. Its IUPAC name is [(Z)-4-[2,4-bis(trifluoromethyl)phenyl]-2-deuteriobut-3-en-2-yl] acetate.

Molecular Properties

Compound Name[(Z)-4-[2,4-bis(trifluoromethyl)phenyl]-2-deuteriobut-3-en-2-yl] acetate
PubChem CID10568189
Molecular FormulaC14H12F6O2
Molecular Weight327.24 g/mol
Exact Mass327.08
IUPAC Name[(Z)-4-[2,4-bis(trifluoromethyl)phenyl]-2-deuteriobut-3-en-2-yl] acetate
SMILES[2H]C(C)(/C=C\c1ccc(C(F)(F)F)cc1C(F)(F)F)OC(C)=O
InChIInChI=1S/C14H12F6O2/c1-8(22-9(2)21)3-4-10-5-6-11(13(15,16)17)7-12(10)14(18,19)20/h3-8H,1-2H3/b4-3-/i8D
InChIKeyJITGUOJFVFKETI-CCXSKQSQSA-N
XLogP4.69
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.24
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(Z)-4-[2,4-bis(trifluoromethyl)phenyl]-2-deuteriobut-3-en-2-yl] acetate?
The IUPAC name of [(Z)-4-[2,4-bis(trifluoromethyl)phenyl]-2-deuteriobut-3-en-2-yl] acetate (CID 10568189) is [(Z)-4-[2,4-bis(trifluoromethyl)phenyl]-2-deuteriobut-3-en-2-yl] acetate.
What is the SMILES notation for [(Z)-4-[2,4-bis(trifluoromethyl)phenyl]-2-deuteriobut-3-en-2-yl] acetate?
The canonical SMILES for [(Z)-4-[2,4-bis(trifluoromethyl)phenyl]-2-deuteriobut-3-en-2-yl] acetate is [2H]C(C)(/C=C\c1ccc(C(F)(F)F)cc1C(F)(F)F)OC(C)=O.
What is the InChIKey of [(Z)-4-[2,4-bis(trifluoromethyl)phenyl]-2-deuteriobut-3-en-2-yl] acetate?
The InChIKey is JITGUOJFVFKETI-CCXSKQSQSA-N. The full InChI is InChI=1S/C14H12F6O2/c1-8(22-9(2)21)3-4-10-5-6-11(13(15,16)17)7-12(10)14(18,19)20/h3-8H,1-2H3/b4-3-/i8D.
What are the key properties of [(Z)-4-[2,4-bis(trifluoromethyl)phenyl]-2-deuteriobut-3-en-2-yl] acetate?
[(Z)-4-[2,4-bis(trifluoromethyl)phenyl]-2-deuteriobut-3-en-2-yl] acetate has a molecular weight of 327.24 g/mol, XLogP of 4.69, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-4-[2,4-bis(trifluoromethyl)phenyl]-2-deuteriobut-3-en-2-yl] acetate is sourced from PubChem (CID 10568189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).