methyl bis(trifluoromethyl) phosphate

C3H3F6O4P — CID 87128096

IUPACmethyl bis(trifluoromethyl) phosphate
SMILESCOP(=O)(OC(F)(F)F)OC(F)(F)F
InChIInChI=1S/C3H3F6O4P/c1-11-14(10,12-2(4,5)6)13-3(7,8)9/h1H3
InChIKeyKAWCSMREUZENFG-UHFFFAOYSA-N
MW248.01 g/mol
LogP2.81
Rot. Bonds3

About methyl bis(trifluoromethyl) phosphate

methyl bis(trifluoromethyl) phosphate (PubChem CID 87128096) has the molecular formula C3H3F6O4P and a molecular weight of 248.01 g/mol. Its IUPAC name is methyl bis(trifluoromethyl) phosphate.

Molecular Properties

Compound Namemethyl bis(trifluoromethyl) phosphate
PubChem CID87128096
Molecular FormulaC3H3F6O4P
Molecular Weight248.01 g/mol
Exact Mass247.97
IUPAC Namemethyl bis(trifluoromethyl) phosphate
SMILESCOP(=O)(OC(F)(F)F)OC(F)(F)F
InChIInChI=1S/C3H3F6O4P/c1-11-14(10,12-2(4,5)6)13-3(7,8)9/h1H3
InChIKeyKAWCSMREUZENFG-UHFFFAOYSA-N
XLogP2.81
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.01
LogP ≤ 52.81
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 methyl bis(trifluoromethyl) phosphate?
The IUPAC name of methyl bis(trifluoromethyl) phosphate (CID 87128096) is methyl bis(trifluoromethyl) phosphate.
What is the SMILES notation for methyl bis(trifluoromethyl) phosphate?
The canonical SMILES for methyl bis(trifluoromethyl) phosphate is COP(=O)(OC(F)(F)F)OC(F)(F)F.
What is the InChIKey of methyl bis(trifluoromethyl) phosphate?
The InChIKey is KAWCSMREUZENFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H3F6O4P/c1-11-14(10,12-2(4,5)6)13-3(7,8)9/h1H3.
What are the key properties of methyl bis(trifluoromethyl) phosphate?
methyl bis(trifluoromethyl) phosphate has a molecular weight of 248.01 g/mol, XLogP of 2.81, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl bis(trifluoromethyl) phosphate is sourced from PubChem (CID 87128096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).