bis(3-methylphenyl) (2,2,2-trifluoro-1-phenylethyl) phosphate

C22H20F3O4P — CID 3288173

IUPACbis(3-methylphenyl) (2,2,2-trifluoro-1-phenylethyl) phosphate
SMILESCc1cccc(OP(=O)(Oc2cccc(C)c2)OC(c2ccccc2)C(F)(F)F)c1
InChIInChI=1S/C22H20F3O4P/c1-16-8-6-12-19(14-16)27-30(26,28-20-13-7-9-17(2)15-20)29-21(22(23,24)25)18-10-4-3-5-11-18/h3-15,21H,1-2H3
InChIKeyBUHMPMCPHRPNBN-UHFFFAOYSA-N
MW436.37 g/mol
LogP7.19
Rot. Bonds7

About bis(3-methylphenyl) (2,2,2-trifluoro-1-phenylethyl) phosphate

bis(3-methylphenyl) (2,2,2-trifluoro-1-phenylethyl) phosphate (PubChem CID 3288173) has the molecular formula C22H20F3O4P and a molecular weight of 436.37 g/mol. Its IUPAC name is bis(3-methylphenyl) (2,2,2-trifluoro-1-phenylethyl) phosphate.

Molecular Properties

Compound Namebis(3-methylphenyl) (2,2,2-trifluoro-1-phenylethyl) phosphate
PubChem CID3288173
Molecular FormulaC22H20F3O4P
Molecular Weight436.37 g/mol
Exact Mass436.11
IUPAC Namebis(3-methylphenyl) (2,2,2-trifluoro-1-phenylethyl) phosphate
SMILESCc1cccc(OP(=O)(Oc2cccc(C)c2)OC(c2ccccc2)C(F)(F)F)c1
InChIInChI=1S/C22H20F3O4P/c1-16-8-6-12-19(14-16)27-30(26,28-20-13-7-9-17(2)15-20)29-21(22(23,24)25)18-10-4-3-5-11-18/h3-15,21H,1-2H3
InChIKeyBUHMPMCPHRPNBN-UHFFFAOYSA-N
XLogP7.19
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.37
LogP ≤ 57.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(3-methylphenyl) (2,2,2-trifluoro-1-phenylethyl) phosphate?
The IUPAC name of bis(3-methylphenyl) (2,2,2-trifluoro-1-phenylethyl) phosphate (CID 3288173) is bis(3-methylphenyl) (2,2,2-trifluoro-1-phenylethyl) phosphate.
What is the SMILES notation for bis(3-methylphenyl) (2,2,2-trifluoro-1-phenylethyl) phosphate?
The canonical SMILES for bis(3-methylphenyl) (2,2,2-trifluoro-1-phenylethyl) phosphate is Cc1cccc(OP(=O)(Oc2cccc(C)c2)OC(c2ccccc2)C(F)(F)F)c1.
What is the InChIKey of bis(3-methylphenyl) (2,2,2-trifluoro-1-phenylethyl) phosphate?
The InChIKey is BUHMPMCPHRPNBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3O4P/c1-16-8-6-12-19(14-16)27-30(26,28-20-13-7-9-17(2)15-20)29-21(22(23,24)25)18-10-4-3-5-11-18/h3-15,21H,1-2H3.
What are the key properties of bis(3-methylphenyl) (2,2,2-trifluoro-1-phenylethyl) phosphate?
bis(3-methylphenyl) (2,2,2-trifluoro-1-phenylethyl) phosphate has a molecular weight of 436.37 g/mol, XLogP of 7.19, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-methylphenyl) (2,2,2-trifluoro-1-phenylethyl) phosphate is sourced from PubChem (CID 3288173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).