methyl 5-[[bromo(triphenyl)-λ5-phosphanyl]methyl]-2-(trifluoromethyl)benzoate

C28H23BrF3O2P — CID 139792660

IUPACmethyl 5-[[bromo(triphenyl)-λ5-phosphanyl]methyl]-2-(trifluoromethyl)benzoate
SMILESCOC(=O)c1cc(CP(Br)(c2ccccc2)(c2ccccc2)c2ccccc2)ccc1C(F)(F)F
InChIInChI=1S/C28H23BrF3O2P/c1-34-27(33)25-19-21(17-18-26(25)28(30,31)32)20-35(29,22-11-5-2-6-12-22,23-13-7-3-8-14-23)24-15-9-4-10-16-24/h2-19H,20H2,1H3
InChIKeyDTKBABMHFXVDRY-UHFFFAOYSA-N
MW559.36 g/mol
LogP6.83
Rot. Bonds6

About methyl 5-[[bromo(triphenyl)-λ5-phosphanyl]methyl]-2-(trifluoromethyl)benzoate

methyl 5-[[bromo(triphenyl)-λ5-phosphanyl]methyl]-2-(trifluoromethyl)benzoate (PubChem CID 139792660) has the molecular formula C28H23BrF3O2P and a molecular weight of 559.36 g/mol. Its IUPAC name is methyl 5-[[bromo(triphenyl)-λ5-phosphanyl]methyl]-2-(trifluoromethyl)benzoate.

Molecular Properties

Compound Namemethyl 5-[[bromo(triphenyl)-λ5-phosphanyl]methyl]-2-(trifluoromethyl)benzoate
PubChem CID139792660
Molecular FormulaC28H23BrF3O2P
Molecular Weight559.36 g/mol
Exact Mass558.06
IUPAC Namemethyl 5-[[bromo(triphenyl)-λ5-phosphanyl]methyl]-2-(trifluoromethyl)benzoate
SMILESCOC(=O)c1cc(CP(Br)(c2ccccc2)(c2ccccc2)c2ccccc2)ccc1C(F)(F)F
InChIInChI=1S/C28H23BrF3O2P/c1-34-27(33)25-19-21(17-18-26(25)28(30,31)32)20-35(29,22-11-5-2-6-12-22,23-13-7-3-8-14-23)24-15-9-4-10-16-24/h2-19H,20H2,1H3
InChIKeyDTKBABMHFXVDRY-UHFFFAOYSA-N
XLogP6.83
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.36
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[bromo(triphenyl)-λ5-phosphanyl]methyl]-2-(trifluoromethyl)benzoate?
The IUPAC name of methyl 5-[[bromo(triphenyl)-λ5-phosphanyl]methyl]-2-(trifluoromethyl)benzoate (CID 139792660) is methyl 5-[[bromo(triphenyl)-λ5-phosphanyl]methyl]-2-(trifluoromethyl)benzoate.
What is the SMILES notation for methyl 5-[[bromo(triphenyl)-λ5-phosphanyl]methyl]-2-(trifluoromethyl)benzoate?
The canonical SMILES for methyl 5-[[bromo(triphenyl)-λ5-phosphanyl]methyl]-2-(trifluoromethyl)benzoate is COC(=O)c1cc(CP(Br)(c2ccccc2)(c2ccccc2)c2ccccc2)ccc1C(F)(F)F.
What is the InChIKey of methyl 5-[[bromo(triphenyl)-λ5-phosphanyl]methyl]-2-(trifluoromethyl)benzoate?
The InChIKey is DTKBABMHFXVDRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23BrF3O2P/c1-34-27(33)25-19-21(17-18-26(25)28(30,31)32)20-35(29,22-11-5-2-6-12-22,23-13-7-3-8-14-23)24-15-9-4-10-16-24/h2-19H,20H2,1H3.
What are the key properties of methyl 5-[[bromo(triphenyl)-λ5-phosphanyl]methyl]-2-(trifluoromethyl)benzoate?
methyl 5-[[bromo(triphenyl)-λ5-phosphanyl]methyl]-2-(trifluoromethyl)benzoate has a molecular weight of 559.36 g/mol, XLogP of 6.83, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[bromo(triphenyl)-λ5-phosphanyl]methyl]-2-(trifluoromethyl)benzoate is sourced from PubChem (CID 139792660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).