1-[2-(1,1-difluoroethyl)-4-[(Z)-1,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]ethanone

C20H14Cl3F5O — CID 130290952

IUPAC1-[2-(1,1-difluoroethyl)-4-[(Z)-1,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]ethanone
SMILESCC(=O)c1ccc(/C(F)=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)F)cc1C(C)(F)F
InChIInChI=1S/C20H14Cl3F5O/c1-9(29)12-4-3-10(5-14(12)20(2,27)28)17(24)8-13(19(25)26)11-6-15(21)18(23)16(22)7-11/h3-8,13,19H,1-2H3/b17-8-
InChIKeyGPNFFVMCWCSWGK-IUXPMGMMSA-N
MW471.68 g/mol
LogP8.32
Rot. Bonds6

About 1-[2-(1,1-difluoroethyl)-4-[(Z)-1,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]ethanone

1-[2-(1,1-difluoroethyl)-4-[(Z)-1,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]ethanone (PubChem CID 130290952) has the molecular formula C20H14Cl3F5O and a molecular weight of 471.68 g/mol. Its IUPAC name is 1-[2-(1,1-difluoroethyl)-4-[(Z)-1,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[2-(1,1-difluoroethyl)-4-[(Z)-1,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]ethanone
PubChem CID130290952
Molecular FormulaC20H14Cl3F5O
Molecular Weight471.68 g/mol
Exact Mass470.00
IUPAC Name1-[2-(1,1-difluoroethyl)-4-[(Z)-1,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]ethanone
SMILESCC(=O)c1ccc(/C(F)=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)F)cc1C(C)(F)F
InChIInChI=1S/C20H14Cl3F5O/c1-9(29)12-4-3-10(5-14(12)20(2,27)28)17(24)8-13(19(25)26)11-6-15(21)18(23)16(22)7-11/h3-8,13,19H,1-2H3/b17-8-
InChIKeyGPNFFVMCWCSWGK-IUXPMGMMSA-N
XLogP8.32
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.68
LogP ≤ 58.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,1-difluoroethyl)-4-[(Z)-1,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]ethanone?
The IUPAC name of 1-[2-(1,1-difluoroethyl)-4-[(Z)-1,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]ethanone (CID 130290952) is 1-[2-(1,1-difluoroethyl)-4-[(Z)-1,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]ethanone.
What is the SMILES notation for 1-[2-(1,1-difluoroethyl)-4-[(Z)-1,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]ethanone?
The canonical SMILES for 1-[2-(1,1-difluoroethyl)-4-[(Z)-1,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]ethanone is CC(=O)c1ccc(/C(F)=C/C(c2cc(Cl)c(Cl)c(Cl)c2)C(F)F)cc1C(C)(F)F.
What is the InChIKey of 1-[2-(1,1-difluoroethyl)-4-[(Z)-1,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]ethanone?
The InChIKey is GPNFFVMCWCSWGK-IUXPMGMMSA-N. The full InChI is InChI=1S/C20H14Cl3F5O/c1-9(29)12-4-3-10(5-14(12)20(2,27)28)17(24)8-13(19(25)26)11-6-15(21)18(23)16(22)7-11/h3-8,13,19H,1-2H3/b17-8-.
What are the key properties of 1-[2-(1,1-difluoroethyl)-4-[(Z)-1,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]ethanone?
1-[2-(1,1-difluoroethyl)-4-[(Z)-1,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]ethanone has a molecular weight of 471.68 g/mol, XLogP of 8.32, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,1-difluoroethyl)-4-[(Z)-1,4,4-trifluoro-3-(3,4,5-trichlorophenyl)but-1-enyl]phenyl]ethanone is sourced from PubChem (CID 130290952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).