4-[bis(trifluoromethoxy)phosphoryl]butan-2-one

C6H7F6O4P — CID 87463595

IUPAC4-[bis(trifluoromethoxy)phosphoryl]butan-2-one
SMILESCC(=O)CCP(=O)(OC(F)(F)F)OC(F)(F)F
InChIInChI=1S/C6H7F6O4P/c1-4(13)2-3-17(14,15-5(7,8)9)16-6(10,11)12/h2-3H2,1H3
InChIKeyZNONBOMEXQBJHI-UHFFFAOYSA-N
MW288.08 g/mol
LogP3.23
Rot. Bonds5

About 4-[bis(trifluoromethoxy)phosphoryl]butan-2-one

4-[bis(trifluoromethoxy)phosphoryl]butan-2-one (PubChem CID 87463595) has the molecular formula C6H7F6O4P and a molecular weight of 288.08 g/mol. Its IUPAC name is 4-[bis(trifluoromethoxy)phosphoryl]butan-2-one.

Molecular Properties

Compound Name4-[bis(trifluoromethoxy)phosphoryl]butan-2-one
PubChem CID87463595
Molecular FormulaC6H7F6O4P
Molecular Weight288.08 g/mol
Exact Mass288.00
IUPAC Name4-[bis(trifluoromethoxy)phosphoryl]butan-2-one
SMILESCC(=O)CCP(=O)(OC(F)(F)F)OC(F)(F)F
InChIInChI=1S/C6H7F6O4P/c1-4(13)2-3-17(14,15-5(7,8)9)16-6(10,11)12/h2-3H2,1H3
InChIKeyZNONBOMEXQBJHI-UHFFFAOYSA-N
XLogP3.23
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.08
LogP ≤ 53.23
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 4-[bis(trifluoromethoxy)phosphoryl]butan-2-one?
The IUPAC name of 4-[bis(trifluoromethoxy)phosphoryl]butan-2-one (CID 87463595) is 4-[bis(trifluoromethoxy)phosphoryl]butan-2-one.
What is the SMILES notation for 4-[bis(trifluoromethoxy)phosphoryl]butan-2-one?
The canonical SMILES for 4-[bis(trifluoromethoxy)phosphoryl]butan-2-one is CC(=O)CCP(=O)(OC(F)(F)F)OC(F)(F)F.
What is the InChIKey of 4-[bis(trifluoromethoxy)phosphoryl]butan-2-one?
The InChIKey is ZNONBOMEXQBJHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7F6O4P/c1-4(13)2-3-17(14,15-5(7,8)9)16-6(10,11)12/h2-3H2,1H3.
What are the key properties of 4-[bis(trifluoromethoxy)phosphoryl]butan-2-one?
4-[bis(trifluoromethoxy)phosphoryl]butan-2-one has a molecular weight of 288.08 g/mol, XLogP of 3.23, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[bis(trifluoromethoxy)phosphoryl]butan-2-one is sourced from PubChem (CID 87463595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).