3-[2-[2-(4-fluorophenoxy)-4-(1,1,2,2,2-pentafluoroethyl)phenyl]-2-oxoethyl]benzamide

C23H15F6NO3 — CID 161071810

IUPAC3-[2-[2-(4-fluorophenoxy)-4-(1,1,2,2,2-pentafluoroethyl)phenyl]-2-oxoethyl]benzamide
SMILESNC(=O)c1cccc(CC(=O)c2ccc(C(F)(F)C(F)(F)F)cc2Oc2ccc(F)cc2)c1
InChIInChI=1S/C23H15F6NO3/c24-16-5-7-17(8-6-16)33-20-12-15(22(25,26)23(27,28)29)4-9-18(20)19(31)11-13-2-1-3-14(10-13)21(30)32/h1-10,12H,11H2,(H2,30,32)
InChIKeyUETIZHUFCJLVTR-UHFFFAOYSA-N
MW467.37 g/mol
LogP5.80
Rot. Bonds7

About 3-[2-[2-(4-fluorophenoxy)-4-(1,1,2,2,2-pentafluoroethyl)phenyl]-2-oxoethyl]benzamide

3-[2-[2-(4-fluorophenoxy)-4-(1,1,2,2,2-pentafluoroethyl)phenyl]-2-oxoethyl]benzamide (PubChem CID 161071810) has the molecular formula C23H15F6NO3 and a molecular weight of 467.37 g/mol. Its IUPAC name is 3-[2-[2-(4-fluorophenoxy)-4-(1,1,2,2,2-pentafluoroethyl)phenyl]-2-oxoethyl]benzamide.

Molecular Properties

Compound Name3-[2-[2-(4-fluorophenoxy)-4-(1,1,2,2,2-pentafluoroethyl)phenyl]-2-oxoethyl]benzamide
PubChem CID161071810
Molecular FormulaC23H15F6NO3
Molecular Weight467.37 g/mol
Exact Mass467.10
IUPAC Name3-[2-[2-(4-fluorophenoxy)-4-(1,1,2,2,2-pentafluoroethyl)phenyl]-2-oxoethyl]benzamide
SMILESNC(=O)c1cccc(CC(=O)c2ccc(C(F)(F)C(F)(F)F)cc2Oc2ccc(F)cc2)c1
InChIInChI=1S/C23H15F6NO3/c24-16-5-7-17(8-6-16)33-20-12-15(22(25,26)23(27,28)29)4-9-18(20)19(31)11-13-2-1-3-14(10-13)21(30)32/h1-10,12H,11H2,(H2,30,32)
InChIKeyUETIZHUFCJLVTR-UHFFFAOYSA-N
XLogP5.80
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.37
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(4-fluorophenoxy)-4-(1,1,2,2,2-pentafluoroethyl)phenyl]-2-oxoethyl]benzamide?
The IUPAC name of 3-[2-[2-(4-fluorophenoxy)-4-(1,1,2,2,2-pentafluoroethyl)phenyl]-2-oxoethyl]benzamide (CID 161071810) is 3-[2-[2-(4-fluorophenoxy)-4-(1,1,2,2,2-pentafluoroethyl)phenyl]-2-oxoethyl]benzamide.
What is the SMILES notation for 3-[2-[2-(4-fluorophenoxy)-4-(1,1,2,2,2-pentafluoroethyl)phenyl]-2-oxoethyl]benzamide?
The canonical SMILES for 3-[2-[2-(4-fluorophenoxy)-4-(1,1,2,2,2-pentafluoroethyl)phenyl]-2-oxoethyl]benzamide is NC(=O)c1cccc(CC(=O)c2ccc(C(F)(F)C(F)(F)F)cc2Oc2ccc(F)cc2)c1.
What is the InChIKey of 3-[2-[2-(4-fluorophenoxy)-4-(1,1,2,2,2-pentafluoroethyl)phenyl]-2-oxoethyl]benzamide?
The InChIKey is UETIZHUFCJLVTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15F6NO3/c24-16-5-7-17(8-6-16)33-20-12-15(22(25,26)23(27,28)29)4-9-18(20)19(31)11-13-2-1-3-14(10-13)21(30)32/h1-10,12H,11H2,(H2,30,32).
What are the key properties of 3-[2-[2-(4-fluorophenoxy)-4-(1,1,2,2,2-pentafluoroethyl)phenyl]-2-oxoethyl]benzamide?
3-[2-[2-(4-fluorophenoxy)-4-(1,1,2,2,2-pentafluoroethyl)phenyl]-2-oxoethyl]benzamide has a molecular weight of 467.37 g/mol, XLogP of 5.80, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(4-fluorophenoxy)-4-(1,1,2,2,2-pentafluoroethyl)phenyl]-2-oxoethyl]benzamide is sourced from PubChem (CID 161071810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).