1-[4-fluoro-2-(2,3,4,5,6-pentachlorophenyl)phenyl]propan-1-one

C15H8Cl5FO — CID 134615598

IUPAC1-[4-fluoro-2-(2,3,4,5,6-pentachlorophenyl)phenyl]propan-1-one
SMILESCCC(=O)c1ccc(F)cc1-c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
InChIInChI=1S/C15H8Cl5FO/c1-2-9(22)7-4-3-6(21)5-8(7)10-11(16)13(18)15(20)14(19)12(10)17/h3-5H,2H2,1H3
InChIKeyXQXNEDNYHJHRFA-UHFFFAOYSA-N
MW400.49 g/mol
LogP7.35
Rot. Bonds3

About 1-[4-fluoro-2-(2,3,4,5,6-pentachlorophenyl)phenyl]propan-1-one

1-[4-fluoro-2-(2,3,4,5,6-pentachlorophenyl)phenyl]propan-1-one (PubChem CID 134615598) has the molecular formula C15H8Cl5FO and a molecular weight of 400.49 g/mol. Its IUPAC name is 1-[4-fluoro-2-(2,3,4,5,6-pentachlorophenyl)phenyl]propan-1-one.

Molecular Properties

Compound Name1-[4-fluoro-2-(2,3,4,5,6-pentachlorophenyl)phenyl]propan-1-one
PubChem CID134615598
Molecular FormulaC15H8Cl5FO
Molecular Weight400.49 g/mol
Exact Mass397.90
IUPAC Name1-[4-fluoro-2-(2,3,4,5,6-pentachlorophenyl)phenyl]propan-1-one
SMILESCCC(=O)c1ccc(F)cc1-c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
InChIInChI=1S/C15H8Cl5FO/c1-2-9(22)7-4-3-6(21)5-8(7)10-11(16)13(18)15(20)14(19)12(10)17/h3-5H,2H2,1H3
InChIKeyXQXNEDNYHJHRFA-UHFFFAOYSA-N
XLogP7.35
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.49
LogP ≤ 57.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1-(2-chloro-4-fluorophenyl)propan-1-one
CID 19009630
1-[2-(2,4-dichlorophenyl)-4-fluorophenyl]propan-1-one
CID 118813125
1-[2-(2-chloro-4-fluorophenoxy)phenyl]propan-1-one
CID 112677592
methyl 2-(2,6-dichlorophenyl)-4-fluorobenzoate
CID 119013650
1-(3,4-dichloro-2-hydroxyphenyl)propan-1-one
CID 50987811
1-(2-chloro-4-methylphenyl)propan-1-one
CID 103689347
1-[2-(4-fluorophenyl)-4-methoxyphenyl]propan-1-one
CID 174581854
1-(2-chloro-4-fluorophenyl)-4-ethylsulfonylbutan-1-one
CID 65098055
1-(2-chloro-4-fluorophenyl)-2-(4-ethylphenyl)ethanone
CID 63410277
2-(tert-butylamino)-1-(2-chloro-5-fluorophenyl)ethanone
CID 105396510
1-(2-chloro-4-fluorophenyl)-3,3-dimethylbutan-1-one
CID 146009446
1-[2-(2-chlorophenyl)-4-iodophenyl]propan-1-one
CID 174383216

Frequently Asked Questions

What is the IUPAC name of 1-[4-fluoro-2-(2,3,4,5,6-pentachlorophenyl)phenyl]propan-1-one?
The IUPAC name of 1-[4-fluoro-2-(2,3,4,5,6-pentachlorophenyl)phenyl]propan-1-one (CID 134615598) is 1-[4-fluoro-2-(2,3,4,5,6-pentachlorophenyl)phenyl]propan-1-one.
What is the SMILES notation for 1-[4-fluoro-2-(2,3,4,5,6-pentachlorophenyl)phenyl]propan-1-one?
The canonical SMILES for 1-[4-fluoro-2-(2,3,4,5,6-pentachlorophenyl)phenyl]propan-1-one is CCC(=O)c1ccc(F)cc1-c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl.
What is the InChIKey of 1-[4-fluoro-2-(2,3,4,5,6-pentachlorophenyl)phenyl]propan-1-one?
The InChIKey is XQXNEDNYHJHRFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8Cl5FO/c1-2-9(22)7-4-3-6(21)5-8(7)10-11(16)13(18)15(20)14(19)12(10)17/h3-5H,2H2,1H3.
What are the key properties of 1-[4-fluoro-2-(2,3,4,5,6-pentachlorophenyl)phenyl]propan-1-one?
1-[4-fluoro-2-(2,3,4,5,6-pentachlorophenyl)phenyl]propan-1-one has a molecular weight of 400.49 g/mol, XLogP of 7.35, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-fluoro-2-(2,3,4,5,6-pentachlorophenyl)phenyl]propan-1-one is sourced from PubChem (CID 134615598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).