1,1,1-trifluoro-2-[trichloromethyl(2,2,2-trifluoroethoxy)phosphoryl]oxyethane

C5H4Cl3F6O3P — CID 13134372

IUPAC1,1,1-trifluoro-2-[trichloromethyl(2,2,2-trifluoroethoxy)phosphoryl]oxyethane
SMILESO=P(OCC(F)(F)F)(OCC(F)(F)F)C(Cl)(Cl)Cl
InChIInChI=1S/C5H4Cl3F6O3P/c6-5(7,8)18(15,16-1-3(9,10)11)17-2-4(12,13)14/h1-2H2
InChIKeyNXKWDTXSTQSNOJ-UHFFFAOYSA-N
MW363.41 g/mol
LogP4.66
Rot. Bonds4

About 1,1,1-trifluoro-2-[trichloromethyl(2,2,2-trifluoroethoxy)phosphoryl]oxyethane

1,1,1-trifluoro-2-[trichloromethyl(2,2,2-trifluoroethoxy)phosphoryl]oxyethane (PubChem CID 13134372) has the molecular formula C5H4Cl3F6O3P and a molecular weight of 363.41 g/mol. Its IUPAC name is 1,1,1-trifluoro-2-[trichloromethyl(2,2,2-trifluoroethoxy)phosphoryl]oxyethane.

Molecular Properties

Compound Name1,1,1-trifluoro-2-[trichloromethyl(2,2,2-trifluoroethoxy)phosphoryl]oxyethane
PubChem CID13134372
Molecular FormulaC5H4Cl3F6O3P
Molecular Weight363.41 g/mol
Exact Mass361.89
IUPAC Name1,1,1-trifluoro-2-[trichloromethyl(2,2,2-trifluoroethoxy)phosphoryl]oxyethane
SMILESO=P(OCC(F)(F)F)(OCC(F)(F)F)C(Cl)(Cl)Cl
InChIInChI=1S/C5H4Cl3F6O3P/c6-5(7,8)18(15,16-1-3(9,10)11)17-2-4(12,13)14/h1-2H2
InChIKeyNXKWDTXSTQSNOJ-UHFFFAOYSA-N
XLogP4.66
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1,1,1-trifluoro-2-[trichloromethyl(2,2,2-trifluoroethoxy)phosphoryl]oxyethane?
The IUPAC name of 1,1,1-trifluoro-2-[trichloromethyl(2,2,2-trifluoroethoxy)phosphoryl]oxyethane (CID 13134372) is 1,1,1-trifluoro-2-[trichloromethyl(2,2,2-trifluoroethoxy)phosphoryl]oxyethane.
What is the SMILES notation for 1,1,1-trifluoro-2-[trichloromethyl(2,2,2-trifluoroethoxy)phosphoryl]oxyethane?
The canonical SMILES for 1,1,1-trifluoro-2-[trichloromethyl(2,2,2-trifluoroethoxy)phosphoryl]oxyethane is O=P(OCC(F)(F)F)(OCC(F)(F)F)C(Cl)(Cl)Cl.
What is the InChIKey of 1,1,1-trifluoro-2-[trichloromethyl(2,2,2-trifluoroethoxy)phosphoryl]oxyethane?
The InChIKey is NXKWDTXSTQSNOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4Cl3F6O3P/c6-5(7,8)18(15,16-1-3(9,10)11)17-2-4(12,13)14/h1-2H2.
What are the key properties of 1,1,1-trifluoro-2-[trichloromethyl(2,2,2-trifluoroethoxy)phosphoryl]oxyethane?
1,1,1-trifluoro-2-[trichloromethyl(2,2,2-trifluoroethoxy)phosphoryl]oxyethane has a molecular weight of 363.41 g/mol, XLogP of 4.66, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1-trifluoro-2-[trichloromethyl(2,2,2-trifluoroethoxy)phosphoryl]oxyethane is sourced from PubChem (CID 13134372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).