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

C27H23BrFOP — CID 140746662

IUPAC2-[bromo(triphenyl)-λ5-phosphanyl]-1-[4-(fluoromethyl)phenyl]ethanone
SMILESO=C(CP(Br)(c1ccccc1)(c1ccccc1)c1ccccc1)c1ccc(CF)cc1
InChIInChI=1S/C27H23BrFOP/c28-31(24-10-4-1-5-11-24,25-12-6-2-7-13-25,26-14-8-3-9-15-26)21-27(30)23-18-16-22(20-29)17-19-23/h1-19H,20-21H2
InChIKeyJNCDCFQRLSFFSD-UHFFFAOYSA-N
MW493.36 g/mol
LogP6.18
Rot. Bonds7

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

2-[bromo(triphenyl)-λ5-phosphanyl]-1-[4-(fluoromethyl)phenyl]ethanone (PubChem CID 140746662) has the molecular formula C27H23BrFOP and a molecular weight of 493.36 g/mol. Its IUPAC name is 2-[bromo(triphenyl)-λ5-phosphanyl]-1-[4-(fluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Name2-[bromo(triphenyl)-λ5-phosphanyl]-1-[4-(fluoromethyl)phenyl]ethanone
PubChem CID140746662
Molecular FormulaC27H23BrFOP
Molecular Weight493.36 g/mol
Exact Mass492.07
IUPAC Name2-[bromo(triphenyl)-λ5-phosphanyl]-1-[4-(fluoromethyl)phenyl]ethanone
SMILESO=C(CP(Br)(c1ccccc1)(c1ccccc1)c1ccccc1)c1ccc(CF)cc1
InChIInChI=1S/C27H23BrFOP/c28-31(24-10-4-1-5-11-24,25-12-6-2-7-13-25,26-14-8-3-9-15-26)21-27(30)23-18-16-22(20-29)17-19-23/h1-19H,20-21H2
InChIKeyJNCDCFQRLSFFSD-UHFFFAOYSA-N
XLogP6.18
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.36
LogP ≤ 56.18
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-(trifluoromethyl)phenyl]ethanone
CID 142893884
1-[bromo(triphenyl)-λ5-phosphanyl]-3-phenylpropan-2-one
CID 141048969
4-((18F)fluoromethyl)(18F)benzohydrazide
CID 10080752
(2-phenyl-1,3-thiazol-4-yl)methyl 2-[bromo(triphenyl)-λ5-phosphanyl]acetate
CID 164942759
4-phenacylbenzoyl iodide
CID 142013538
(2R)-2-deuterio-1,2-diphenylethanone
CID 138962790
2-[4-(4-fluorobenzoyl)phenyl]-1-phenylethanone
CID 102580971
1,3-diphenylpropane-1,3-dione;dihydrofluoride
CID 159485423
bis(1,3-diphenylpropane-1,3-dione);zinc
CID 67929938
1-(4-ethylphenyl)-2-phenylethanone
CID 2758882
2-fluoro-1-(4-phenoxyphenyl)ethanone
CID 141218544
bromo-(3,3-diphenylprop-2-enyl)-triphenyl-lambda5-phosphane
CID 13328743

Frequently Asked Questions

What is the IUPAC name of 2-[bromo(triphenyl)-λ5-phosphanyl]-1-[4-(fluoromethyl)phenyl]ethanone?
The IUPAC name of 2-[bromo(triphenyl)-λ5-phosphanyl]-1-[4-(fluoromethyl)phenyl]ethanone (CID 140746662) is 2-[bromo(triphenyl)-λ5-phosphanyl]-1-[4-(fluoromethyl)phenyl]ethanone.
What is the SMILES notation for 2-[bromo(triphenyl)-λ5-phosphanyl]-1-[4-(fluoromethyl)phenyl]ethanone?
The canonical SMILES for 2-[bromo(triphenyl)-λ5-phosphanyl]-1-[4-(fluoromethyl)phenyl]ethanone is O=C(CP(Br)(c1ccccc1)(c1ccccc1)c1ccccc1)c1ccc(CF)cc1.
What is the InChIKey of 2-[bromo(triphenyl)-λ5-phosphanyl]-1-[4-(fluoromethyl)phenyl]ethanone?
The InChIKey is JNCDCFQRLSFFSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23BrFOP/c28-31(24-10-4-1-5-11-24,25-12-6-2-7-13-25,26-14-8-3-9-15-26)21-27(30)23-18-16-22(20-29)17-19-23/h1-19H,20-21H2.
What are the key properties of 2-[bromo(triphenyl)-λ5-phosphanyl]-1-[4-(fluoromethyl)phenyl]ethanone?
2-[bromo(triphenyl)-λ5-phosphanyl]-1-[4-(fluoromethyl)phenyl]ethanone has a molecular weight of 493.36 g/mol, XLogP of 6.18, 7 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-(fluoromethyl)phenyl]ethanone is sourced from PubChem (CID 140746662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).