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

C13H23F2O3P — CID 122370470

IUPAC[(E)-3-diethoxyphosphoryl-3,3-difluoroprop-1-enyl]cyclohexane
SMILESCCOP(=O)(OCC)C(F)(F)/C=C/C1CCCCC1
InChIInChI=1S/C13H23F2O3P/c1-3-17-19(16,18-4-2)13(14,15)11-10-12-8-6-5-7-9-12/h10-12H,3-9H2,1-2H3/b11-10+
InChIKeyJLLKLGHRJMFXQH-ZHACJKMWSA-N
MW296.29 g/mol
LogP4.98
Rot. Bonds7

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

[(E)-3-diethoxyphosphoryl-3,3-difluoroprop-1-enyl]cyclohexane (PubChem CID 122370470) has the molecular formula C13H23F2O3P and a molecular weight of 296.29 g/mol. Its IUPAC name is [(E)-3-diethoxyphosphoryl-3,3-difluoroprop-1-enyl]cyclohexane.

Molecular Properties

Compound Name[(E)-3-diethoxyphosphoryl-3,3-difluoroprop-1-enyl]cyclohexane
PubChem CID122370470
Molecular FormulaC13H23F2O3P
Molecular Weight296.29 g/mol
Exact Mass296.14
IUPAC Name[(E)-3-diethoxyphosphoryl-3,3-difluoroprop-1-enyl]cyclohexane
SMILESCCOP(=O)(OCC)C(F)(F)/C=C/C1CCCCC1
InChIInChI=1S/C13H23F2O3P/c1-3-17-19(16,18-4-2)13(14,15)11-10-12-8-6-5-7-9-12/h10-12H,3-9H2,1-2H3/b11-10+
InChIKeyJLLKLGHRJMFXQH-ZHACJKMWSA-N
XLogP4.98
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.29
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(E)-3-diethoxyphosphoryl-3,3-difluoroprop-1-enyl]cyclohexane 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

(E)-1-diethoxyphosphoryl-1,1-difluorohept-2-ene
CID 10539959
1-[(E)-3-diethoxyphosphoryl-3,3-difluoroprop-1-enoxy]butane
CID 11637796
[ethoxy(2,2,2-trifluoroethyl)phosphoryl]cyclohexane
CID 66796520
1-[(E)-3-diethoxyphosphoryl-3,3-difluoroprop-1-enyl]-4-fluorobenzene
CID 101098384
[cyclohexyl(ethoxy)phosphoryl]cyclohexane;[cyclopentyl(ethoxy)phosphoryl]cyclopentane
CID 87645373
1-bromo-2-diethoxyphosphoryl-1,1,2,2-tetrafluoroethane
CID 11130909
(1S,4S)-4-[diethoxyphosphoryl(difluoro)methyl]cyclohex-2-en-1-ol
CID 23421653
[ethoxy(ethyl)phosphoryl]cyclohexane
CID 66729675
[(E)-but-1-enyl]cyclodecane
CID 173272598
N-diethoxyphosphorylcyclopentanamine
CID 14195307
(E)-1-diethoxyphosphoryl-1,1-difluoro-3-iodohept-2-ene
CID 11090556
2-cyclohexylethenylcyclohexane
CID 4124459

Frequently Asked Questions

What is the IUPAC name of [(E)-3-diethoxyphosphoryl-3,3-difluoroprop-1-enyl]cyclohexane?
The IUPAC name of [(E)-3-diethoxyphosphoryl-3,3-difluoroprop-1-enyl]cyclohexane (CID 122370470) is [(E)-3-diethoxyphosphoryl-3,3-difluoroprop-1-enyl]cyclohexane.
What is the SMILES notation for [(E)-3-diethoxyphosphoryl-3,3-difluoroprop-1-enyl]cyclohexane?
The canonical SMILES for [(E)-3-diethoxyphosphoryl-3,3-difluoroprop-1-enyl]cyclohexane is CCOP(=O)(OCC)C(F)(F)/C=C/C1CCCCC1.
What is the InChIKey of [(E)-3-diethoxyphosphoryl-3,3-difluoroprop-1-enyl]cyclohexane?
The InChIKey is JLLKLGHRJMFXQH-ZHACJKMWSA-N. The full InChI is InChI=1S/C13H23F2O3P/c1-3-17-19(16,18-4-2)13(14,15)11-10-12-8-6-5-7-9-12/h10-12H,3-9H2,1-2H3/b11-10+.
What are the key properties of [(E)-3-diethoxyphosphoryl-3,3-difluoroprop-1-enyl]cyclohexane?
[(E)-3-diethoxyphosphoryl-3,3-difluoroprop-1-enyl]cyclohexane has a molecular weight of 296.29 g/mol, XLogP of 4.98, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-diethoxyphosphoryl-3,3-difluoroprop-1-enyl]cyclohexane is sourced from PubChem (CID 122370470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).