1-[(E)-3-diethoxyphosphoryl-3,3-difluoroprop-1-enyl]-4-fluorobenzene

C13H16F3O3P — CID 101098384

IUPAC1-[(E)-3-diethoxyphosphoryl-3,3-difluoroprop-1-enyl]-4-fluorobenzene
SMILESCCOP(=O)(OCC)C(F)(F)/C=C/c1ccc(F)cc1
InChIInChI=1S/C13H16F3O3P/c1-3-18-20(17,19-4-2)13(15,16)10-9-11-5-7-12(14)8-6-11/h5-10H,3-4H2,1-2H3/b10-9+
InChIKeyRJTOHMKKIZPELA-MDZDMXLPSA-N
MW308.24 g/mol
LogP4.70
Rot. Bonds7

About 1-[(E)-3-diethoxyphosphoryl-3,3-difluoroprop-1-enyl]-4-fluorobenzene

1-[(E)-3-diethoxyphosphoryl-3,3-difluoroprop-1-enyl]-4-fluorobenzene (PubChem CID 101098384) has the molecular formula C13H16F3O3P and a molecular weight of 308.24 g/mol. Its IUPAC name is 1-[(E)-3-diethoxyphosphoryl-3,3-difluoroprop-1-enyl]-4-fluorobenzene.

Molecular Properties

Compound Name1-[(E)-3-diethoxyphosphoryl-3,3-difluoroprop-1-enyl]-4-fluorobenzene
PubChem CID101098384
Molecular FormulaC13H16F3O3P
Molecular Weight308.24 g/mol
Exact Mass308.08
IUPAC Name1-[(E)-3-diethoxyphosphoryl-3,3-difluoroprop-1-enyl]-4-fluorobenzene
SMILESCCOP(=O)(OCC)C(F)(F)/C=C/c1ccc(F)cc1
InChIInChI=1S/C13H16F3O3P/c1-3-18-20(17,19-4-2)13(15,16)10-9-11-5-7-12(14)8-6-11/h5-10H,3-4H2,1-2H3/b10-9+
InChIKeyRJTOHMKKIZPELA-MDZDMXLPSA-N
XLogP4.70
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.24
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]prop-2-en-1-ol
CID 91554178
tert-butyl 3-[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]prop-2-enoate
CID 74007963
1-bromo-2-diethoxyphosphoryl-1,1,2,2-tetrafluoroethane
CID 11130909
1-[(E)-3-diethoxyphosphoryl-3,3-difluoroprop-1-enoxy]butane
CID 11637796
[(E)-3-diethoxyphosphoryl-3,3-difluoroprop-1-enyl]cyclohexane
CID 122370470
1,4-bis(3,3,3-trifluoroprop-1-enyl)benzene
CID 162618541
1-[diethoxyphosphoryl-(4-fluorophenyl)methyl]-4-fluorobenzene
CID 10404973
propan-2-yl 4-[2-[[4-[bis[(2-methylpropan-2-yl)oxy]phosphoryl-difluoromethyl]phenyl]methyl]-5-[4-[diethoxyphosphoryl(difluoro)methyl]phenyl]-1-(4-fluorophenyl)-1-oxopent-4-en-2-yl]benzoate
CID 91282329
1-[(1E,3E)-4-diethoxyphosphoryl-3-(trifluoromethyl)penta-1,3-dienyl]-4-methoxybenzene
CID 10643348
1-[dideuterio(diethoxyphosphoryl)methyl]-4-fluorobenzene
CID 10060553
(E)-4-diethoxyphosphoryl-2-methyl-6-phenyl-4-trimethylsilylhex-5-en-3-ol
CID 10692272
(E)-N-ethyl-3-(4-fluorophenyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide
CID 78858681

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-3-diethoxyphosphoryl-3,3-difluoroprop-1-enyl]-4-fluorobenzene?
The IUPAC name of 1-[(E)-3-diethoxyphosphoryl-3,3-difluoroprop-1-enyl]-4-fluorobenzene (CID 101098384) is 1-[(E)-3-diethoxyphosphoryl-3,3-difluoroprop-1-enyl]-4-fluorobenzene.
What is the SMILES notation for 1-[(E)-3-diethoxyphosphoryl-3,3-difluoroprop-1-enyl]-4-fluorobenzene?
The canonical SMILES for 1-[(E)-3-diethoxyphosphoryl-3,3-difluoroprop-1-enyl]-4-fluorobenzene is CCOP(=O)(OCC)C(F)(F)/C=C/c1ccc(F)cc1.
What is the InChIKey of 1-[(E)-3-diethoxyphosphoryl-3,3-difluoroprop-1-enyl]-4-fluorobenzene?
The InChIKey is RJTOHMKKIZPELA-MDZDMXLPSA-N. The full InChI is InChI=1S/C13H16F3O3P/c1-3-18-20(17,19-4-2)13(15,16)10-9-11-5-7-12(14)8-6-11/h5-10H,3-4H2,1-2H3/b10-9+.
What are the key properties of 1-[(E)-3-diethoxyphosphoryl-3,3-difluoroprop-1-enyl]-4-fluorobenzene?
1-[(E)-3-diethoxyphosphoryl-3,3-difluoroprop-1-enyl]-4-fluorobenzene has a molecular weight of 308.24 g/mol, XLogP of 4.70, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-3-diethoxyphosphoryl-3,3-difluoroprop-1-enyl]-4-fluorobenzene is sourced from PubChem (CID 101098384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).