4-methyl-2,6-bis[4-(trifluoromethyl)phenyl]-1,4λ5-oxaphosphinine 4-oxide

C19H13F6O2P — CID 164685113

IUPAC4-methyl-2,6-bis[4-(trifluoromethyl)phenyl]-1,4λ5-oxaphosphinine 4-oxide
SMILESCP1(=O)C=C(c2ccc(C(F)(F)F)cc2)OC(c2ccc(C(F)(F)F)cc2)=C1
InChIInChI=1S/C19H13F6O2P/c1-28(26)10-16(12-2-6-14(7-3-12)18(20,21)22)27-17(11-28)13-4-8-15(9-5-13)19(23,24)25/h2-11H,1H3
InChIKeyRCJDOPHACWLOGB-UHFFFAOYSA-N
MW418.27 g/mol
LogP7.04
Rot. Bonds2

About 4-methyl-2,6-bis[4-(trifluoromethyl)phenyl]-1,4λ5-oxaphosphinine 4-oxide

4-methyl-2,6-bis[4-(trifluoromethyl)phenyl]-1,4λ5-oxaphosphinine 4-oxide (PubChem CID 164685113) has the molecular formula C19H13F6O2P and a molecular weight of 418.27 g/mol. Its IUPAC name is 4-methyl-2,6-bis[4-(trifluoromethyl)phenyl]-1,4λ5-oxaphosphinine 4-oxide.

Molecular Properties

Compound Name4-methyl-2,6-bis[4-(trifluoromethyl)phenyl]-1,4λ5-oxaphosphinine 4-oxide
PubChem CID164685113
Molecular FormulaC19H13F6O2P
Molecular Weight418.27 g/mol
Exact Mass418.06
IUPAC Name4-methyl-2,6-bis[4-(trifluoromethyl)phenyl]-1,4λ5-oxaphosphinine 4-oxide
SMILESCP1(=O)C=C(c2ccc(C(F)(F)F)cc2)OC(c2ccc(C(F)(F)F)cc2)=C1
InChIInChI=1S/C19H13F6O2P/c1-28(26)10-16(12-2-6-14(7-3-12)18(20,21)22)27-17(11-28)13-4-8-15(9-5-13)19(23,24)25/h2-11H,1H3
InChIKeyRCJDOPHACWLOGB-UHFFFAOYSA-N
XLogP7.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.27
LogP ≤ 57.04
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 4-methyl-2,6-bis[4-(trifluoromethyl)phenyl]-1,4λ5-oxaphosphinine 4-oxide?
The IUPAC name of 4-methyl-2,6-bis[4-(trifluoromethyl)phenyl]-1,4λ5-oxaphosphinine 4-oxide (CID 164685113) is 4-methyl-2,6-bis[4-(trifluoromethyl)phenyl]-1,4λ5-oxaphosphinine 4-oxide.
What is the SMILES notation for 4-methyl-2,6-bis[4-(trifluoromethyl)phenyl]-1,4λ5-oxaphosphinine 4-oxide?
The canonical SMILES for 4-methyl-2,6-bis[4-(trifluoromethyl)phenyl]-1,4λ5-oxaphosphinine 4-oxide is CP1(=O)C=C(c2ccc(C(F)(F)F)cc2)OC(c2ccc(C(F)(F)F)cc2)=C1.
What is the InChIKey of 4-methyl-2,6-bis[4-(trifluoromethyl)phenyl]-1,4λ5-oxaphosphinine 4-oxide?
The InChIKey is RCJDOPHACWLOGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F6O2P/c1-28(26)10-16(12-2-6-14(7-3-12)18(20,21)22)27-17(11-28)13-4-8-15(9-5-13)19(23,24)25/h2-11H,1H3.
What are the key properties of 4-methyl-2,6-bis[4-(trifluoromethyl)phenyl]-1,4λ5-oxaphosphinine 4-oxide?
4-methyl-2,6-bis[4-(trifluoromethyl)phenyl]-1,4λ5-oxaphosphinine 4-oxide has a molecular weight of 418.27 g/mol, XLogP of 7.04, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2,6-bis[4-(trifluoromethyl)phenyl]-1,4λ5-oxaphosphinine 4-oxide is sourced from PubChem (CID 164685113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).