(2-phenylphenyl) bis(2,2,2-trifluoroethyl) phosphate

C16H13F6O4P — CID 162575664

IUPAC(2-phenylphenyl) bis(2,2,2-trifluoroethyl) phosphate
SMILESO=P(OCC(F)(F)F)(OCC(F)(F)F)Oc1ccccc1-c1ccccc1
InChIInChI=1S/C16H13F6O4P/c17-15(18,19)10-24-27(23,25-11-16(20,21)22)26-14-9-5-4-8-13(14)12-6-2-1-3-7-12/h1-9H,10-11H2
InChIKeyPOIPJRDCAFVLLQ-UHFFFAOYSA-N
MW414.24 g/mol
LogP6.00
Rot. Bonds7

About (2-phenylphenyl) bis(2,2,2-trifluoroethyl) phosphate

(2-phenylphenyl) bis(2,2,2-trifluoroethyl) phosphate (PubChem CID 162575664) has the molecular formula C16H13F6O4P and a molecular weight of 414.24 g/mol. Its IUPAC name is (2-phenylphenyl) bis(2,2,2-trifluoroethyl) phosphate.

Molecular Properties

Compound Name(2-phenylphenyl) bis(2,2,2-trifluoroethyl) phosphate
PubChem CID162575664
Molecular FormulaC16H13F6O4P
Molecular Weight414.24 g/mol
Exact Mass414.05
IUPAC Name(2-phenylphenyl) bis(2,2,2-trifluoroethyl) phosphate
SMILESO=P(OCC(F)(F)F)(OCC(F)(F)F)Oc1ccccc1-c1ccccc1
InChIInChI=1S/C16H13F6O4P/c17-15(18,19)10-24-27(23,25-11-16(20,21)22)26-14-9-5-4-8-13(14)12-6-2-1-3-7-12/h1-9H,10-11H2
InChIKeyPOIPJRDCAFVLLQ-UHFFFAOYSA-N
XLogP6.00
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.24
LogP ≤ 56.00
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 (2-phenylphenyl) bis(2,2,2-trifluoroethyl) phosphate?
The IUPAC name of (2-phenylphenyl) bis(2,2,2-trifluoroethyl) phosphate (CID 162575664) is (2-phenylphenyl) bis(2,2,2-trifluoroethyl) phosphate.
What is the SMILES notation for (2-phenylphenyl) bis(2,2,2-trifluoroethyl) phosphate?
The canonical SMILES for (2-phenylphenyl) bis(2,2,2-trifluoroethyl) phosphate is O=P(OCC(F)(F)F)(OCC(F)(F)F)Oc1ccccc1-c1ccccc1.
What is the InChIKey of (2-phenylphenyl) bis(2,2,2-trifluoroethyl) phosphate?
The InChIKey is POIPJRDCAFVLLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F6O4P/c17-15(18,19)10-24-27(23,25-11-16(20,21)22)26-14-9-5-4-8-13(14)12-6-2-1-3-7-12/h1-9H,10-11H2.
What are the key properties of (2-phenylphenyl) bis(2,2,2-trifluoroethyl) phosphate?
(2-phenylphenyl) bis(2,2,2-trifluoroethyl) phosphate has a molecular weight of 414.24 g/mol, XLogP of 6.00, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-phenylphenyl) bis(2,2,2-trifluoroethyl) phosphate is sourced from PubChem (CID 162575664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).