1-(3-bromo-4-fluorophenyl)-1,1-bis(4-fluorophenyl)propan-2-one

C21H14BrF3O — CID 59226930

IUPAC1-(3-bromo-4-fluorophenyl)-1,1-bis(4-fluorophenyl)propan-2-one
SMILESCC(=O)C(c1ccc(F)cc1)(c1ccc(F)cc1)c1ccc(F)c(Br)c1
InChIInChI=1S/C21H14BrF3O/c1-13(26)21(14-2-7-17(23)8-3-14,15-4-9-18(24)10-5-15)16-6-11-20(25)19(22)12-16/h2-12H,1H3
InChIKeyARUKTONPORMPQL-UHFFFAOYSA-N
MW419.24 g/mol
LogP5.79
Rot. Bonds4

About 1-(3-bromo-4-fluorophenyl)-1,1-bis(4-fluorophenyl)propan-2-one

1-(3-bromo-4-fluorophenyl)-1,1-bis(4-fluorophenyl)propan-2-one (PubChem CID 59226930) has the molecular formula C21H14BrF3O and a molecular weight of 419.24 g/mol. Its IUPAC name is 1-(3-bromo-4-fluorophenyl)-1,1-bis(4-fluorophenyl)propan-2-one.

Molecular Properties

Compound Name1-(3-bromo-4-fluorophenyl)-1,1-bis(4-fluorophenyl)propan-2-one
PubChem CID59226930
Molecular FormulaC21H14BrF3O
Molecular Weight419.24 g/mol
Exact Mass418.02
IUPAC Name1-(3-bromo-4-fluorophenyl)-1,1-bis(4-fluorophenyl)propan-2-one
SMILESCC(=O)C(c1ccc(F)cc1)(c1ccc(F)cc1)c1ccc(F)c(Br)c1
InChIInChI=1S/C21H14BrF3O/c1-13(26)21(14-2-7-17(23)8-3-14,15-4-9-18(24)10-5-15)16-6-11-20(25)19(22)12-16/h2-12H,1H3
InChIKeyARUKTONPORMPQL-UHFFFAOYSA-N
XLogP5.79
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.24
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-fluorophenyl)-1,1-bis(4-fluorophenyl)propan-2-one?
The IUPAC name of 1-(3-bromo-4-fluorophenyl)-1,1-bis(4-fluorophenyl)propan-2-one (CID 59226930) is 1-(3-bromo-4-fluorophenyl)-1,1-bis(4-fluorophenyl)propan-2-one.
What is the SMILES notation for 1-(3-bromo-4-fluorophenyl)-1,1-bis(4-fluorophenyl)propan-2-one?
The canonical SMILES for 1-(3-bromo-4-fluorophenyl)-1,1-bis(4-fluorophenyl)propan-2-one is CC(=O)C(c1ccc(F)cc1)(c1ccc(F)cc1)c1ccc(F)c(Br)c1.
What is the InChIKey of 1-(3-bromo-4-fluorophenyl)-1,1-bis(4-fluorophenyl)propan-2-one?
The InChIKey is ARUKTONPORMPQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14BrF3O/c1-13(26)21(14-2-7-17(23)8-3-14,15-4-9-18(24)10-5-15)16-6-11-20(25)19(22)12-16/h2-12H,1H3.
What are the key properties of 1-(3-bromo-4-fluorophenyl)-1,1-bis(4-fluorophenyl)propan-2-one?
1-(3-bromo-4-fluorophenyl)-1,1-bis(4-fluorophenyl)propan-2-one has a molecular weight of 419.24 g/mol, XLogP of 5.79, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-fluorophenyl)-1,1-bis(4-fluorophenyl)propan-2-one is sourced from PubChem (CID 59226930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).