2,6-bis(4-fluorophenyl)-4-methyl-1,4λ5-oxaphosphinine 4-oxide

C17H13F2O2P — CID 164686719

IUPAC2,6-bis(4-fluorophenyl)-4-methyl-1,4λ5-oxaphosphinine 4-oxide
SMILESCP1(=O)C=C(c2ccc(F)cc2)OC(c2ccc(F)cc2)=C1
InChIInChI=1S/C17H13F2O2P/c1-22(20)10-16(12-2-6-14(18)7-3-12)21-17(11-22)13-4-8-15(19)9-5-13/h2-11H,1H3
InChIKeyDAVSIOIUJUDZNY-UHFFFAOYSA-N
MW318.26 g/mol
LogP5.28
Rot. Bonds2

About 2,6-bis(4-fluorophenyl)-4-methyl-1,4λ5-oxaphosphinine 4-oxide

2,6-bis(4-fluorophenyl)-4-methyl-1,4λ5-oxaphosphinine 4-oxide (PubChem CID 164686719) has the molecular formula C17H13F2O2P and a molecular weight of 318.26 g/mol. Its IUPAC name is 2,6-bis(4-fluorophenyl)-4-methyl-1,4λ5-oxaphosphinine 4-oxide.

Molecular Properties

Compound Name2,6-bis(4-fluorophenyl)-4-methyl-1,4λ5-oxaphosphinine 4-oxide
PubChem CID164686719
Molecular FormulaC17H13F2O2P
Molecular Weight318.26 g/mol
Exact Mass318.06
IUPAC Name2,6-bis(4-fluorophenyl)-4-methyl-1,4λ5-oxaphosphinine 4-oxide
SMILESCP1(=O)C=C(c2ccc(F)cc2)OC(c2ccc(F)cc2)=C1
InChIInChI=1S/C17H13F2O2P/c1-22(20)10-16(12-2-6-14(18)7-3-12)21-17(11-22)13-4-8-15(19)9-5-13/h2-11H,1H3
InChIKeyDAVSIOIUJUDZNY-UHFFFAOYSA-N
XLogP5.28
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.26
LogP ≤ 55.28
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 2,6-bis(4-fluorophenyl)-4-methyl-1,4λ5-oxaphosphinine 4-oxide?
The IUPAC name of 2,6-bis(4-fluorophenyl)-4-methyl-1,4λ5-oxaphosphinine 4-oxide (CID 164686719) is 2,6-bis(4-fluorophenyl)-4-methyl-1,4λ5-oxaphosphinine 4-oxide.
What is the SMILES notation for 2,6-bis(4-fluorophenyl)-4-methyl-1,4λ5-oxaphosphinine 4-oxide?
The canonical SMILES for 2,6-bis(4-fluorophenyl)-4-methyl-1,4λ5-oxaphosphinine 4-oxide is CP1(=O)C=C(c2ccc(F)cc2)OC(c2ccc(F)cc2)=C1.
What is the InChIKey of 2,6-bis(4-fluorophenyl)-4-methyl-1,4λ5-oxaphosphinine 4-oxide?
The InChIKey is DAVSIOIUJUDZNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F2O2P/c1-22(20)10-16(12-2-6-14(18)7-3-12)21-17(11-22)13-4-8-15(19)9-5-13/h2-11H,1H3.
What are the key properties of 2,6-bis(4-fluorophenyl)-4-methyl-1,4λ5-oxaphosphinine 4-oxide?
2,6-bis(4-fluorophenyl)-4-methyl-1,4λ5-oxaphosphinine 4-oxide has a molecular weight of 318.26 g/mol, XLogP of 5.28, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(4-fluorophenyl)-4-methyl-1,4λ5-oxaphosphinine 4-oxide is sourced from PubChem (CID 164686719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).