1-[bis(2,2,2-trifluoroethoxy)phosphoryl]propan-2-one

C7H9F6O4P — CID 11023032

IUPAC1-[bis(2,2,2-trifluoroethoxy)phosphoryl]propan-2-one
SMILESCC(=O)CP(=O)(OCC(F)(F)F)OCC(F)(F)F
InChIInChI=1S/C7H9F6O4P/c1-5(14)2-18(15,16-3-6(8,9)10)17-4-7(11,12)13/h2-4H2,1H3
InChIKeyQRKUTWNIINJPFN-UHFFFAOYSA-N
MW302.11 g/mol
LogP2.93
Rot. Bonds6

About 1-[bis(2,2,2-trifluoroethoxy)phosphoryl]propan-2-one

1-[bis(2,2,2-trifluoroethoxy)phosphoryl]propan-2-one (PubChem CID 11023032) has the molecular formula C7H9F6O4P and a molecular weight of 302.11 g/mol. Its IUPAC name is 1-[bis(2,2,2-trifluoroethoxy)phosphoryl]propan-2-one.

Molecular Properties

Compound Name1-[bis(2,2,2-trifluoroethoxy)phosphoryl]propan-2-one
PubChem CID11023032
Molecular FormulaC7H9F6O4P
Molecular Weight302.11 g/mol
Exact Mass302.01
IUPAC Name1-[bis(2,2,2-trifluoroethoxy)phosphoryl]propan-2-one
SMILESCC(=O)CP(=O)(OCC(F)(F)F)OCC(F)(F)F
InChIInChI=1S/C7H9F6O4P/c1-5(14)2-18(15,16-3-6(8,9)10)17-4-7(11,12)13/h2-4H2,1H3
InChIKeyQRKUTWNIINJPFN-UHFFFAOYSA-N
XLogP2.93
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.11
LogP ≤ 52.93
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 1-[bis(2,2,2-trifluoroethoxy)phosphoryl]propan-2-one?
The IUPAC name of 1-[bis(2,2,2-trifluoroethoxy)phosphoryl]propan-2-one (CID 11023032) is 1-[bis(2,2,2-trifluoroethoxy)phosphoryl]propan-2-one.
What is the SMILES notation for 1-[bis(2,2,2-trifluoroethoxy)phosphoryl]propan-2-one?
The canonical SMILES for 1-[bis(2,2,2-trifluoroethoxy)phosphoryl]propan-2-one is CC(=O)CP(=O)(OCC(F)(F)F)OCC(F)(F)F.
What is the InChIKey of 1-[bis(2,2,2-trifluoroethoxy)phosphoryl]propan-2-one?
The InChIKey is QRKUTWNIINJPFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F6O4P/c1-5(14)2-18(15,16-3-6(8,9)10)17-4-7(11,12)13/h2-4H2,1H3.
What are the key properties of 1-[bis(2,2,2-trifluoroethoxy)phosphoryl]propan-2-one?
1-[bis(2,2,2-trifluoroethoxy)phosphoryl]propan-2-one has a molecular weight of 302.11 g/mol, XLogP of 2.93, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis(2,2,2-trifluoroethoxy)phosphoryl]propan-2-one is sourced from PubChem (CID 11023032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).