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

C21H18F3O4P — CID 3772905

IUPAC(3-methylphenyl) phenyl (2,2,2-trifluoro-1-phenylethyl) phosphate
SMILESCc1cccc(OP(=O)(Oc2ccccc2)OC(c2ccccc2)C(F)(F)F)c1
InChIInChI=1S/C21H18F3O4P/c1-16-9-8-14-19(15-16)27-29(25,26-18-12-6-3-7-13-18)28-20(21(22,23)24)17-10-4-2-5-11-17/h2-15,20H,1H3
InChIKeyNJUYNBCHRXCGCK-UHFFFAOYSA-N
MW422.34 g/mol
LogP6.88
Rot. Bonds7

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

(3-methylphenyl) phenyl (2,2,2-trifluoro-1-phenylethyl) phosphate (PubChem CID 3772905) has the molecular formula C21H18F3O4P and a molecular weight of 422.34 g/mol. Its IUPAC name is (3-methylphenyl) phenyl (2,2,2-trifluoro-1-phenylethyl) phosphate.

Molecular Properties

Compound Name(3-methylphenyl) phenyl (2,2,2-trifluoro-1-phenylethyl) phosphate
PubChem CID3772905
Molecular FormulaC21H18F3O4P
Molecular Weight422.34 g/mol
Exact Mass422.09
IUPAC Name(3-methylphenyl) phenyl (2,2,2-trifluoro-1-phenylethyl) phosphate
SMILESCc1cccc(OP(=O)(Oc2ccccc2)OC(c2ccccc2)C(F)(F)F)c1
InChIInChI=1S/C21H18F3O4P/c1-16-9-8-14-19(15-16)27-29(25,26-18-12-6-3-7-13-18)28-20(21(22,23)24)17-10-4-2-5-11-17/h2-15,20H,1H3
InChIKeyNJUYNBCHRXCGCK-UHFFFAOYSA-N
XLogP6.88
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.34
LogP ≤ 56.88
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 (3-methylphenyl) phenyl (2,2,2-trifluoro-1-phenylethyl) phosphate?
The IUPAC name of (3-methylphenyl) phenyl (2,2,2-trifluoro-1-phenylethyl) phosphate (CID 3772905) is (3-methylphenyl) phenyl (2,2,2-trifluoro-1-phenylethyl) phosphate.
What is the SMILES notation for (3-methylphenyl) phenyl (2,2,2-trifluoro-1-phenylethyl) phosphate?
The canonical SMILES for (3-methylphenyl) phenyl (2,2,2-trifluoro-1-phenylethyl) phosphate is Cc1cccc(OP(=O)(Oc2ccccc2)OC(c2ccccc2)C(F)(F)F)c1.
What is the InChIKey of (3-methylphenyl) phenyl (2,2,2-trifluoro-1-phenylethyl) phosphate?
The InChIKey is NJUYNBCHRXCGCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3O4P/c1-16-9-8-14-19(15-16)27-29(25,26-18-12-6-3-7-13-18)28-20(21(22,23)24)17-10-4-2-5-11-17/h2-15,20H,1H3.
What are the key properties of (3-methylphenyl) phenyl (2,2,2-trifluoro-1-phenylethyl) phosphate?
(3-methylphenyl) phenyl (2,2,2-trifluoro-1-phenylethyl) phosphate has a molecular weight of 422.34 g/mol, XLogP of 6.88, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylphenyl) phenyl (2,2,2-trifluoro-1-phenylethyl) phosphate is sourced from PubChem (CID 3772905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).