1,2,3,4,5-pentafluoro-6-[[methyl(propan-2-yloxy)phosphoryl]oxymethyl]benzene

C11H12F5O3P — CID 602582

IUPAC1,2,3,4,5-pentafluoro-6-[[methyl(propan-2-yloxy)phosphoryl]oxymethyl]benzene
SMILESCC(C)OP(C)(=O)OCc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C11H12F5O3P/c1-5(2)19-20(3,17)18-4-6-7(12)9(14)11(16)10(15)8(6)13/h5H,4H2,1-3H3
InChIKeyNOMQBLMGNNMSQE-UHFFFAOYSA-N
MW318.18 g/mol
LogP4.15
Rot. Bonds5

About 1,2,3,4,5-pentafluoro-6-[[methyl(propan-2-yloxy)phosphoryl]oxymethyl]benzene

1,2,3,4,5-pentafluoro-6-[[methyl(propan-2-yloxy)phosphoryl]oxymethyl]benzene (PubChem CID 602582) has the molecular formula C11H12F5O3P and a molecular weight of 318.18 g/mol. Its IUPAC name is 1,2,3,4,5-pentafluoro-6-[[methyl(propan-2-yloxy)phosphoryl]oxymethyl]benzene.

Molecular Properties

Compound Name1,2,3,4,5-pentafluoro-6-[[methyl(propan-2-yloxy)phosphoryl]oxymethyl]benzene
PubChem CID602582
Molecular FormulaC11H12F5O3P
Molecular Weight318.18 g/mol
Exact Mass318.04
IUPAC Name1,2,3,4,5-pentafluoro-6-[[methyl(propan-2-yloxy)phosphoryl]oxymethyl]benzene
SMILESCC(C)OP(C)(=O)OCc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C11H12F5O3P/c1-5(2)19-20(3,17)18-4-6-7(12)9(14)11(16)10(15)8(6)13/h5H,4H2,1-3H3
InChIKeyNOMQBLMGNNMSQE-UHFFFAOYSA-N
XLogP4.15
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.18
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

1-[[ethoxy(methyl)phosphoryl]oxymethyl]-2,3,4,5,6-pentafluorobenzene
CID 602253
[methyl(propan-2-yloxy)phosphoryl]oxymethylbenzene
CID 87190158
2-[dimethylphosphoryloxy(methyl)phosphoryl]oxypropane
CID 158432359
1,2,3,4,5-pentafluoro-6-[(2,3,4,5,6-pentafluorophenyl)methoxymethyl]benzene
CID 12954709
2-dimethylphosphoryloxypropane
CID 12572720
ethene;2-[fluoro(methyl)phosphoryl]oxypropane
CID 174612672
CID 175885039
CID 175885039
2-methyl-2-[methyl(propan-2-yloxy)phosphoryl]oxypropane
CID 171057571
1,2,3,4,5-pentafluoro-6-(methylperoxymethyl)benzene
CID 58861663
4-methoxy-2-methyl-1-(2,3,4,5,6-pentafluorophenyl)butan-1-ol
CID 115836119
fluoro(methyl)phosphinic acid;2-[fluoro(methyl)phosphoryl]oxypropane
CID 87088477
2-methoxyethyl (2,3,4,5,6-pentafluorophenyl)methyl carbonate
CID 91727445

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,5-pentafluoro-6-[[methyl(propan-2-yloxy)phosphoryl]oxymethyl]benzene?
The IUPAC name of 1,2,3,4,5-pentafluoro-6-[[methyl(propan-2-yloxy)phosphoryl]oxymethyl]benzene (CID 602582) is 1,2,3,4,5-pentafluoro-6-[[methyl(propan-2-yloxy)phosphoryl]oxymethyl]benzene.
What is the SMILES notation for 1,2,3,4,5-pentafluoro-6-[[methyl(propan-2-yloxy)phosphoryl]oxymethyl]benzene?
The canonical SMILES for 1,2,3,4,5-pentafluoro-6-[[methyl(propan-2-yloxy)phosphoryl]oxymethyl]benzene is CC(C)OP(C)(=O)OCc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 1,2,3,4,5-pentafluoro-6-[[methyl(propan-2-yloxy)phosphoryl]oxymethyl]benzene?
The InChIKey is NOMQBLMGNNMSQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F5O3P/c1-5(2)19-20(3,17)18-4-6-7(12)9(14)11(16)10(15)8(6)13/h5H,4H2,1-3H3.
What are the key properties of 1,2,3,4,5-pentafluoro-6-[[methyl(propan-2-yloxy)phosphoryl]oxymethyl]benzene?
1,2,3,4,5-pentafluoro-6-[[methyl(propan-2-yloxy)phosphoryl]oxymethyl]benzene has a molecular weight of 318.18 g/mol, XLogP of 4.15, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,4,5-pentafluoro-6-[[methyl(propan-2-yloxy)phosphoryl]oxymethyl]benzene is sourced from PubChem (CID 602582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).