3-diethoxyphosphoryl-1-(difluoromethyl)cycloheptene

C12H21F2O3P — CID 162536385

IUPAC3-diethoxyphosphoryl-1-(difluoromethyl)cycloheptene
SMILESCCOP(=O)(OCC)C1C=C(C(F)F)CCCC1
InChIInChI=1S/C12H21F2O3P/c1-3-16-18(15,17-4-2)11-8-6-5-7-10(9-11)12(13)14/h9,11-12H,3-8H2,1-2H3
InChIKeyGYCMZQRSVKKKLS-UHFFFAOYSA-N
MW282.27 g/mol
LogP4.39
Rot. Bonds6

About 3-diethoxyphosphoryl-1-(difluoromethyl)cycloheptene

3-diethoxyphosphoryl-1-(difluoromethyl)cycloheptene (PubChem CID 162536385) has the molecular formula C12H21F2O3P and a molecular weight of 282.27 g/mol. Its IUPAC name is 3-diethoxyphosphoryl-1-(difluoromethyl)cycloheptene.

Molecular Properties

Compound Name3-diethoxyphosphoryl-1-(difluoromethyl)cycloheptene
PubChem CID162536385
Molecular FormulaC12H21F2O3P
Molecular Weight282.27 g/mol
Exact Mass282.12
IUPAC Name3-diethoxyphosphoryl-1-(difluoromethyl)cycloheptene
SMILESCCOP(=O)(OCC)C1C=C(C(F)F)CCCC1
InChIInChI=1S/C12H21F2O3P/c1-3-16-18(15,17-4-2)11-8-6-5-7-10(9-11)12(13)14/h9,11-12H,3-8H2,1-2H3
InChIKeyGYCMZQRSVKKKLS-UHFFFAOYSA-N
XLogP4.39
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.27
LogP ≤ 54.39
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-diethoxyphosphoryl-1-(difluoromethyl)cycloheptene?
The IUPAC name of 3-diethoxyphosphoryl-1-(difluoromethyl)cycloheptene (CID 162536385) is 3-diethoxyphosphoryl-1-(difluoromethyl)cycloheptene.
What is the SMILES notation for 3-diethoxyphosphoryl-1-(difluoromethyl)cycloheptene?
The canonical SMILES for 3-diethoxyphosphoryl-1-(difluoromethyl)cycloheptene is CCOP(=O)(OCC)C1C=C(C(F)F)CCCC1.
What is the InChIKey of 3-diethoxyphosphoryl-1-(difluoromethyl)cycloheptene?
The InChIKey is GYCMZQRSVKKKLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F2O3P/c1-3-16-18(15,17-4-2)11-8-6-5-7-10(9-11)12(13)14/h9,11-12H,3-8H2,1-2H3.
What are the key properties of 3-diethoxyphosphoryl-1-(difluoromethyl)cycloheptene?
3-diethoxyphosphoryl-1-(difluoromethyl)cycloheptene has a molecular weight of 282.27 g/mol, XLogP of 4.39, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-diethoxyphosphoryl-1-(difluoromethyl)cycloheptene is sourced from PubChem (CID 162536385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).