bromo-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-triphenyl-λ5-phosphane

C27H24BrF2O2P — CID 122604547

IUPACbromo-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-triphenyl-λ5-phosphane
SMILESCOc1cc(OC)c(F)c(CP(Br)(c2ccccc2)(c2ccccc2)c2ccccc2)c1F
InChIInChI=1S/C27H24BrF2O2P/c1-31-24-18-25(32-2)27(30)23(26(24)29)19-33(28,20-12-6-3-7-13-20,21-14-8-4-9-15-21)22-16-10-5-11-17-22/h3-18H,19H2,1-2H3
InChIKeyCKBFYXWFHPFESN-UHFFFAOYSA-N
MW529.36 g/mol
LogP6.32
Rot. Bonds7

About bromo-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-triphenyl-λ5-phosphane

bromo-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-triphenyl-λ5-phosphane (PubChem CID 122604547) has the molecular formula C27H24BrF2O2P and a molecular weight of 529.36 g/mol. Its IUPAC name is bromo-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-triphenyl-λ5-phosphane.

Molecular Properties

Compound Namebromo-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-triphenyl-λ5-phosphane
PubChem CID122604547
Molecular FormulaC27H24BrF2O2P
Molecular Weight529.36 g/mol
Exact Mass528.07
IUPAC Namebromo-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-triphenyl-λ5-phosphane
SMILESCOc1cc(OC)c(F)c(CP(Br)(c2ccccc2)(c2ccccc2)c2ccccc2)c1F
InChIInChI=1S/C27H24BrF2O2P/c1-31-24-18-25(32-2)27(30)23(26(24)29)19-33(28,20-12-6-3-7-13-20,21-14-8-4-9-15-21)22-16-10-5-11-17-22/h3-18H,19H2,1-2H3
InChIKeyCKBFYXWFHPFESN-UHFFFAOYSA-N
XLogP6.32
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.36
LogP ≤ 56.32
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 bromo-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-triphenyl-λ5-phosphane?
The IUPAC name of bromo-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-triphenyl-λ5-phosphane (CID 122604547) is bromo-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-triphenyl-λ5-phosphane.
What is the SMILES notation for bromo-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-triphenyl-λ5-phosphane?
The canonical SMILES for bromo-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-triphenyl-λ5-phosphane is COc1cc(OC)c(F)c(CP(Br)(c2ccccc2)(c2ccccc2)c2ccccc2)c1F.
What is the InChIKey of bromo-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-triphenyl-λ5-phosphane?
The InChIKey is CKBFYXWFHPFESN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24BrF2O2P/c1-31-24-18-25(32-2)27(30)23(26(24)29)19-33(28,20-12-6-3-7-13-20,21-14-8-4-9-15-21)22-16-10-5-11-17-22/h3-18H,19H2,1-2H3.
What are the key properties of bromo-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-triphenyl-λ5-phosphane?
bromo-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-triphenyl-λ5-phosphane has a molecular weight of 529.36 g/mol, XLogP of 6.32, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bromo-[(2,6-difluoro-3,5-dimethoxyphenyl)methyl]-triphenyl-λ5-phosphane is sourced from PubChem (CID 122604547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).