1-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]ethanone

C12H10F6O3 — CID 2736073

IUPAC1-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]ethanone
SMILESCC(=O)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F
InChIInChI=1S/C12H10F6O3/c1-7(19)9-4-8(20-5-11(13,14)15)2-3-10(9)21-6-12(16,17)18/h2-4H,5-6H2,1H3
InChIKeyCUKRFIGOPWVJGQ-UHFFFAOYSA-N
MW316.20 g/mol
LogP3.77
Rot. Bonds5

About 1-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]ethanone

1-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]ethanone (PubChem CID 2736073) has the molecular formula C12H10F6O3 and a molecular weight of 316.20 g/mol. Its IUPAC name is 1-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]ethanone.

Molecular Properties

Compound Name1-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]ethanone
PubChem CID2736073
Molecular FormulaC12H10F6O3
Molecular Weight316.20 g/mol
Exact Mass316.05
IUPAC Name1-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]ethanone
SMILESCC(=O)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F
InChIInChI=1S/C12H10F6O3/c1-7(19)9-4-8(20-5-11(13,14)15)2-3-10(9)21-6-12(16,17)18/h2-4H,5-6H2,1H3
InChIKeyCUKRFIGOPWVJGQ-UHFFFAOYSA-N
XLogP3.77
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.20
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]ethanone?
The IUPAC name of 1-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]ethanone (CID 2736073) is 1-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]ethanone.
What is the SMILES notation for 1-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]ethanone?
The canonical SMILES for 1-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]ethanone is CC(=O)c1cc(OCC(F)(F)F)ccc1OCC(F)(F)F.
What is the InChIKey of 1-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]ethanone?
The InChIKey is CUKRFIGOPWVJGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F6O3/c1-7(19)9-4-8(20-5-11(13,14)15)2-3-10(9)21-6-12(16,17)18/h2-4H,5-6H2,1H3.
What are the key properties of 1-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]ethanone?
1-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]ethanone has a molecular weight of 316.20 g/mol, XLogP of 3.77, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,5-bis(2,2,2-trifluoroethoxy)phenyl]ethanone is sourced from PubChem (CID 2736073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).