2-[bromo(triphenyl)-λ5-phosphanyl]-1-[4-(trifluoromethyl)phenyl]ethanone

C27H21BrF3OP — CID 142893884

IUPAC2-[bromo(triphenyl)-λ5-phosphanyl]-1-[4-(trifluoromethyl)phenyl]ethanone
SMILESO=C(CP(Br)(c1ccccc1)(c1ccccc1)c1ccccc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C27H21BrF3OP/c28-33(23-10-4-1-5-11-23,24-12-6-2-7-13-24,25-14-8-3-9-15-25)20-26(32)21-16-18-22(19-17-21)27(29,30)31/h1-19H,20H2
InChIKeyLKUDQAGDJIBOKY-UHFFFAOYSA-N
MW529.34 g/mol
LogP6.73
Rot. Bonds6

About 2-[bromo(triphenyl)-λ5-phosphanyl]-1-[4-(trifluoromethyl)phenyl]ethanone

2-[bromo(triphenyl)-λ5-phosphanyl]-1-[4-(trifluoromethyl)phenyl]ethanone (PubChem CID 142893884) has the molecular formula C27H21BrF3OP and a molecular weight of 529.34 g/mol. Its IUPAC name is 2-[bromo(triphenyl)-λ5-phosphanyl]-1-[4-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name2-[bromo(triphenyl)-λ5-phosphanyl]-1-[4-(trifluoromethyl)phenyl]ethanone
PubChem CID142893884
Molecular FormulaC27H21BrF3OP
Molecular Weight529.34 g/mol
Exact Mass528.05
IUPAC Name2-[bromo(triphenyl)-λ5-phosphanyl]-1-[4-(trifluoromethyl)phenyl]ethanone
SMILESO=C(CP(Br)(c1ccccc1)(c1ccccc1)c1ccccc1)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C27H21BrF3OP/c28-33(23-10-4-1-5-11-23,24-12-6-2-7-13-24,25-14-8-3-9-15-25)20-26(32)21-16-18-22(19-17-21)27(29,30)31/h1-19H,20H2
InChIKeyLKUDQAGDJIBOKY-UHFFFAOYSA-N
XLogP6.73
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.34
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[bromo(triphenyl)-λ5-phosphanyl]-1-[4-(fluoromethyl)phenyl]ethanone
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1-phenyl-2-[4-(trifluoromethyl)phenyl]sulfonylethanone
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CID 101352816

Frequently Asked Questions

What is the IUPAC name of 2-[bromo(triphenyl)-λ5-phosphanyl]-1-[4-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of 2-[bromo(triphenyl)-λ5-phosphanyl]-1-[4-(trifluoromethyl)phenyl]ethanone (CID 142893884) is 2-[bromo(triphenyl)-λ5-phosphanyl]-1-[4-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for 2-[bromo(triphenyl)-λ5-phosphanyl]-1-[4-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for 2-[bromo(triphenyl)-λ5-phosphanyl]-1-[4-(trifluoromethyl)phenyl]ethanone is O=C(CP(Br)(c1ccccc1)(c1ccccc1)c1ccccc1)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[bromo(triphenyl)-λ5-phosphanyl]-1-[4-(trifluoromethyl)phenyl]ethanone?
The InChIKey is LKUDQAGDJIBOKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21BrF3OP/c28-33(23-10-4-1-5-11-23,24-12-6-2-7-13-24,25-14-8-3-9-15-25)20-26(32)21-16-18-22(19-17-21)27(29,30)31/h1-19H,20H2.
What are the key properties of 2-[bromo(triphenyl)-λ5-phosphanyl]-1-[4-(trifluoromethyl)phenyl]ethanone?
2-[bromo(triphenyl)-λ5-phosphanyl]-1-[4-(trifluoromethyl)phenyl]ethanone has a molecular weight of 529.34 g/mol, XLogP of 6.73, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bromo(triphenyl)-λ5-phosphanyl]-1-[4-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 142893884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).