1-[dideuterio(diethoxyphosphoryl)methyl]-4-fluorobenzene

C11H16FO3P — CID 10060553

IUPAC1-[dideuterio(diethoxyphosphoryl)methyl]-4-fluorobenzene
SMILES[2H]C([2H])(c1ccc(F)cc1)P(=O)(OCC)OCC
InChIInChI=1S/C11H16FO3P/c1-3-14-16(13,15-4-2)9-10-5-7-11(12)8-6-10/h5-8H,3-4,9H2,1-2H3/i9D2
InChIKeyFIYRZOAUPPNGAO-KNXIQCGSSA-N
MW248.23 g/mol
LogP3.59
Rot. Bonds6

About 1-[dideuterio(diethoxyphosphoryl)methyl]-4-fluorobenzene

1-[dideuterio(diethoxyphosphoryl)methyl]-4-fluorobenzene (PubChem CID 10060553) has the molecular formula C11H16FO3P and a molecular weight of 248.23 g/mol. Its IUPAC name is 1-[dideuterio(diethoxyphosphoryl)methyl]-4-fluorobenzene.

Molecular Properties

Compound Name1-[dideuterio(diethoxyphosphoryl)methyl]-4-fluorobenzene
PubChem CID10060553
Molecular FormulaC11H16FO3P
Molecular Weight248.23 g/mol
Exact Mass248.09
IUPAC Name1-[dideuterio(diethoxyphosphoryl)methyl]-4-fluorobenzene
SMILES[2H]C([2H])(c1ccc(F)cc1)P(=O)(OCC)OCC
InChIInChI=1S/C11H16FO3P/c1-3-14-16(13,15-4-2)9-10-5-7-11(12)8-6-10/h5-8H,3-4,9H2,1-2H3/i9D2
InChIKeyFIYRZOAUPPNGAO-KNXIQCGSSA-N
XLogP3.59
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.23
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[dideuterio(diethoxyphosphoryl)methyl]-4-fluorobenzene?
The IUPAC name of 1-[dideuterio(diethoxyphosphoryl)methyl]-4-fluorobenzene (CID 10060553) is 1-[dideuterio(diethoxyphosphoryl)methyl]-4-fluorobenzene.
What is the SMILES notation for 1-[dideuterio(diethoxyphosphoryl)methyl]-4-fluorobenzene?
The canonical SMILES for 1-[dideuterio(diethoxyphosphoryl)methyl]-4-fluorobenzene is [2H]C([2H])(c1ccc(F)cc1)P(=O)(OCC)OCC.
What is the InChIKey of 1-[dideuterio(diethoxyphosphoryl)methyl]-4-fluorobenzene?
The InChIKey is FIYRZOAUPPNGAO-KNXIQCGSSA-N. The full InChI is InChI=1S/C11H16FO3P/c1-3-14-16(13,15-4-2)9-10-5-7-11(12)8-6-10/h5-8H,3-4,9H2,1-2H3/i9D2.
What are the key properties of 1-[dideuterio(diethoxyphosphoryl)methyl]-4-fluorobenzene?
1-[dideuterio(diethoxyphosphoryl)methyl]-4-fluorobenzene has a molecular weight of 248.23 g/mol, XLogP of 3.59, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[dideuterio(diethoxyphosphoryl)methyl]-4-fluorobenzene is sourced from PubChem (CID 10060553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).