4-bis[2-(trifluoromethyl)phenoxy]phosphoryl-1,3-dioxolan-2-one

C17H11F6O6P — CID 130463914

IUPAC4-bis[2-(trifluoromethyl)phenoxy]phosphoryl-1,3-dioxolan-2-one
SMILESO=C1OCC(P(=O)(Oc2ccccc2C(F)(F)F)Oc2ccccc2C(F)(F)F)O1
InChIInChI=1S/C17H11F6O6P/c18-16(19,20)10-5-1-3-7-12(10)28-30(25,14-9-26-15(24)27-14)29-13-8-4-2-6-11(13)17(21,22)23/h1-8,14H,9H2
InChIKeyCCCOQGJHJQBDSU-UHFFFAOYSA-N
MW456.23 g/mol
LogP5.87
Rot. Bonds5

About 4-bis[2-(trifluoromethyl)phenoxy]phosphoryl-1,3-dioxolan-2-one

4-bis[2-(trifluoromethyl)phenoxy]phosphoryl-1,3-dioxolan-2-one (PubChem CID 130463914) has the molecular formula C17H11F6O6P and a molecular weight of 456.23 g/mol. Its IUPAC name is 4-bis[2-(trifluoromethyl)phenoxy]phosphoryl-1,3-dioxolan-2-one.

Molecular Properties

Compound Name4-bis[2-(trifluoromethyl)phenoxy]phosphoryl-1,3-dioxolan-2-one
PubChem CID130463914
Molecular FormulaC17H11F6O6P
Molecular Weight456.23 g/mol
Exact Mass456.02
IUPAC Name4-bis[2-(trifluoromethyl)phenoxy]phosphoryl-1,3-dioxolan-2-one
SMILESO=C1OCC(P(=O)(Oc2ccccc2C(F)(F)F)Oc2ccccc2C(F)(F)F)O1
InChIInChI=1S/C17H11F6O6P/c18-16(19,20)10-5-1-3-7-12(10)28-30(25,14-9-26-15(24)27-14)29-13-8-4-2-6-11(13)17(21,22)23/h1-8,14H,9H2
InChIKeyCCCOQGJHJQBDSU-UHFFFAOYSA-N
XLogP5.87
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.23
LogP ≤ 55.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-bis[2-(trifluoromethyl)phenoxy]phosphoryl-1,3-dioxolan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[methoxy(2,2,2-trifluoroethoxy)phosphoryl]-1,3-dioxolan-2-one
CID 130466587
4-methyl-2-[2-(trifluoromethyl)phenoxy]-2H-furan-5-one
CID 154702663
ethane;2-[2-(trifluoromethyl)phenoxy]cyclobutan-1-one
CID 144591582
4-phenyl-1,3-dioxolan-2-one
CID 160714565
ethane;1-methoxy-2-(trifluoromethyl)benzene
CID 143508037
1,3-dichloro-5-[2-(trifluoromethyl)phenoxy]benzene
CID 154508539
1-(oxolan-3-yl)-2-[2-(trifluoromethyl)phenoxy]ethanone
CID 104693489
2-[[difluoro-(2-nitrophenyl)methyl]-(oxiran-2-yl)phosphoryl]oxirane
CID 89112318
2-[2-methoxy-6-(trifluoromethyl)phenyl]-1,3-dioxolane
CID 171367695
2-[2-(trifluoromethyl)phenoxy]isoindole-1,3-dione
CID 133057511
1-(trifluoromethyl)-2-(trioxidanyl)benzene
CID 90090686
2,2-difluoro-2-[2-(trifluoromethyl)phenoxy]acetic acid
CID 43651852

Frequently Asked Questions

What is the IUPAC name of 4-bis[2-(trifluoromethyl)phenoxy]phosphoryl-1,3-dioxolan-2-one?
The IUPAC name of 4-bis[2-(trifluoromethyl)phenoxy]phosphoryl-1,3-dioxolan-2-one (CID 130463914) is 4-bis[2-(trifluoromethyl)phenoxy]phosphoryl-1,3-dioxolan-2-one.
What is the SMILES notation for 4-bis[2-(trifluoromethyl)phenoxy]phosphoryl-1,3-dioxolan-2-one?
The canonical SMILES for 4-bis[2-(trifluoromethyl)phenoxy]phosphoryl-1,3-dioxolan-2-one is O=C1OCC(P(=O)(Oc2ccccc2C(F)(F)F)Oc2ccccc2C(F)(F)F)O1.
What is the InChIKey of 4-bis[2-(trifluoromethyl)phenoxy]phosphoryl-1,3-dioxolan-2-one?
The InChIKey is CCCOQGJHJQBDSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F6O6P/c18-16(19,20)10-5-1-3-7-12(10)28-30(25,14-9-26-15(24)27-14)29-13-8-4-2-6-11(13)17(21,22)23/h1-8,14H,9H2.
What are the key properties of 4-bis[2-(trifluoromethyl)phenoxy]phosphoryl-1,3-dioxolan-2-one?
4-bis[2-(trifluoromethyl)phenoxy]phosphoryl-1,3-dioxolan-2-one has a molecular weight of 456.23 g/mol, XLogP of 5.87, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bis[2-(trifluoromethyl)phenoxy]phosphoryl-1,3-dioxolan-2-one is sourced from PubChem (CID 130463914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).