[3,3-bis(diethoxyphosphoryl)-1,1-difluoro-2-(trifluoromethyl)prop-2-enyl]benzene

C18H25F5O6P2 — CID 174954785

IUPAC[3,3-bis(diethoxyphosphoryl)-1,1-difluoro-2-(trifluoromethyl)prop-2-enyl]benzene
SMILESCCOP(=O)(OCC)C(=C(C(F)(F)F)C(F)(F)c1ccccc1)P(=O)(OCC)OCC
InChIInChI=1S/C18H25F5O6P2/c1-5-26-30(24,27-6-2)16(31(25,28-7-3)29-8-4)15(18(21,22)23)17(19,20)14-12-10-9-11-13-14/h9-13H,5-8H2,1-4H3
InChIKeyJHAIPMXCBWITJU-UHFFFAOYSA-N
MW494.33 g/mol
LogP7.08
Rot. Bonds12

About [3,3-bis(diethoxyphosphoryl)-1,1-difluoro-2-(trifluoromethyl)prop-2-enyl]benzene

[3,3-bis(diethoxyphosphoryl)-1,1-difluoro-2-(trifluoromethyl)prop-2-enyl]benzene (PubChem CID 174954785) has the molecular formula C18H25F5O6P2 and a molecular weight of 494.33 g/mol. Its IUPAC name is [3,3-bis(diethoxyphosphoryl)-1,1-difluoro-2-(trifluoromethyl)prop-2-enyl]benzene.

Molecular Properties

Compound Name[3,3-bis(diethoxyphosphoryl)-1,1-difluoro-2-(trifluoromethyl)prop-2-enyl]benzene
PubChem CID174954785
Molecular FormulaC18H25F5O6P2
Molecular Weight494.33 g/mol
Exact Mass494.10
IUPAC Name[3,3-bis(diethoxyphosphoryl)-1,1-difluoro-2-(trifluoromethyl)prop-2-enyl]benzene
SMILESCCOP(=O)(OCC)C(=C(C(F)(F)F)C(F)(F)c1ccccc1)P(=O)(OCC)OCC
InChIInChI=1S/C18H25F5O6P2/c1-5-26-30(24,27-6-2)16(31(25,28-7-3)29-8-4)15(18(21,22)23)17(19,20)14-12-10-9-11-13-14/h9-13H,5-8H2,1-4H3
InChIKeyJHAIPMXCBWITJU-UHFFFAOYSA-N
XLogP7.08
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.33
LogP ≤ 57.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-diethoxyphosphoryl-2-fluoro-2-phenylacetonitrile
CID 15446190
[dimethylphosphoryl(difluoro)methyl]benzene;propane
CID 90959775
[benzyl(ethoxy)phosphoryl] trifluoromethanesulfonate
CID 154620403
[(Z)-1-diethoxyphosphorylprop-1-enyl]benzene
CID 15103917
(3-diethoxyphosphoryl-3,3-difluoropropoxy)methylbenzene
CID 162539468
ethyl (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 156904560
2-diethoxyphosphoryl-N-hydroxy-2,2-diphenylacetonitrilium
CID 163989684
1,1-bis(diethoxyphosphoryl)-2-phenylethanol
CID 10340585
ethyl (E)-2-diethoxyphosphoryl-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 5467230
N-(2,2-dichloro-1-diethoxyphosphorylethenyl)-2-phenylacetamide
CID 7090611
[(Z)-1-diethoxyphosphoryl-1-fluorobut-1-en-2-yl]sulfanylbenzene
CID 101038517
2-diethoxyphosphorylprop-2-enoxymethylbenzene
CID 11129808

Frequently Asked Questions

What is the IUPAC name of [3,3-bis(diethoxyphosphoryl)-1,1-difluoro-2-(trifluoromethyl)prop-2-enyl]benzene?
The IUPAC name of [3,3-bis(diethoxyphosphoryl)-1,1-difluoro-2-(trifluoromethyl)prop-2-enyl]benzene (CID 174954785) is [3,3-bis(diethoxyphosphoryl)-1,1-difluoro-2-(trifluoromethyl)prop-2-enyl]benzene.
What is the SMILES notation for [3,3-bis(diethoxyphosphoryl)-1,1-difluoro-2-(trifluoromethyl)prop-2-enyl]benzene?
The canonical SMILES for [3,3-bis(diethoxyphosphoryl)-1,1-difluoro-2-(trifluoromethyl)prop-2-enyl]benzene is CCOP(=O)(OCC)C(=C(C(F)(F)F)C(F)(F)c1ccccc1)P(=O)(OCC)OCC.
What is the InChIKey of [3,3-bis(diethoxyphosphoryl)-1,1-difluoro-2-(trifluoromethyl)prop-2-enyl]benzene?
The InChIKey is JHAIPMXCBWITJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F5O6P2/c1-5-26-30(24,27-6-2)16(31(25,28-7-3)29-8-4)15(18(21,22)23)17(19,20)14-12-10-9-11-13-14/h9-13H,5-8H2,1-4H3.
What are the key properties of [3,3-bis(diethoxyphosphoryl)-1,1-difluoro-2-(trifluoromethyl)prop-2-enyl]benzene?
[3,3-bis(diethoxyphosphoryl)-1,1-difluoro-2-(trifluoromethyl)prop-2-enyl]benzene has a molecular weight of 494.33 g/mol, XLogP of 7.08, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3,3-bis(diethoxyphosphoryl)-1,1-difluoro-2-(trifluoromethyl)prop-2-enyl]benzene is sourced from PubChem (CID 174954785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).