1-phenylpropan-2-yl bis(2,2,2-trichloroethyl) phosphate

C13H15Cl6O4P — CID 101178571

IUPAC1-phenylpropan-2-yl bis(2,2,2-trichloroethyl) phosphate
SMILESCC(Cc1ccccc1)OP(=O)(OCC(Cl)(Cl)Cl)OCC(Cl)(Cl)Cl
InChIInChI=1S/C13H15Cl6O4P/c1-10(7-11-5-3-2-4-6-11)23-24(20,21-8-12(14,15)16)22-9-13(17,18)19/h2-6,10H,7-9H2,1H3
InChIKeyAPHAZGMXEZNBNU-UHFFFAOYSA-N
MW478.95 g/mol
LogP6.52
Rot. Bonds8

About 1-phenylpropan-2-yl bis(2,2,2-trichloroethyl) phosphate

1-phenylpropan-2-yl bis(2,2,2-trichloroethyl) phosphate (PubChem CID 101178571) has the molecular formula C13H15Cl6O4P and a molecular weight of 478.95 g/mol. Its IUPAC name is 1-phenylpropan-2-yl bis(2,2,2-trichloroethyl) phosphate.

Molecular Properties

Compound Name1-phenylpropan-2-yl bis(2,2,2-trichloroethyl) phosphate
PubChem CID101178571
Molecular FormulaC13H15Cl6O4P
Molecular Weight478.95 g/mol
Exact Mass475.88
IUPAC Name1-phenylpropan-2-yl bis(2,2,2-trichloroethyl) phosphate
SMILESCC(Cc1ccccc1)OP(=O)(OCC(Cl)(Cl)Cl)OCC(Cl)(Cl)Cl
InChIInChI=1S/C13H15Cl6O4P/c1-10(7-11-5-3-2-4-6-11)23-24(20,21-8-12(14,15)16)22-9-13(17,18)19/h2-6,10H,7-9H2,1H3
InChIKeyAPHAZGMXEZNBNU-UHFFFAOYSA-N
XLogP6.52
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.95
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-phenylpropan-2-yl bis(2,2,2-trichloroethyl) phosphate?
The IUPAC name of 1-phenylpropan-2-yl bis(2,2,2-trichloroethyl) phosphate (CID 101178571) is 1-phenylpropan-2-yl bis(2,2,2-trichloroethyl) phosphate.
What is the SMILES notation for 1-phenylpropan-2-yl bis(2,2,2-trichloroethyl) phosphate?
The canonical SMILES for 1-phenylpropan-2-yl bis(2,2,2-trichloroethyl) phosphate is CC(Cc1ccccc1)OP(=O)(OCC(Cl)(Cl)Cl)OCC(Cl)(Cl)Cl.
What is the InChIKey of 1-phenylpropan-2-yl bis(2,2,2-trichloroethyl) phosphate?
The InChIKey is APHAZGMXEZNBNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl6O4P/c1-10(7-11-5-3-2-4-6-11)23-24(20,21-8-12(14,15)16)22-9-13(17,18)19/h2-6,10H,7-9H2,1H3.
What are the key properties of 1-phenylpropan-2-yl bis(2,2,2-trichloroethyl) phosphate?
1-phenylpropan-2-yl bis(2,2,2-trichloroethyl) phosphate has a molecular weight of 478.95 g/mol, XLogP of 6.52, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenylpropan-2-yl bis(2,2,2-trichloroethyl) phosphate is sourced from PubChem (CID 101178571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).