7-diethoxyphosphoryl-7,7-difluoroheptan-2-one

C11H21F2O4P — CID 10379227

IUPAC7-diethoxyphosphoryl-7,7-difluoroheptan-2-one
SMILESCCOP(=O)(OCC)C(F)(F)CCCCC(C)=O
InChIInChI=1S/C11H21F2O4P/c1-4-16-18(15,17-5-2)11(12,13)9-7-6-8-10(3)14/h4-9H2,1-3H3
InChIKeyHVJDRNJJQSDWPN-UHFFFAOYSA-N
MW286.25 g/mol
LogP3.99
Rot. Bonds10

About 7-diethoxyphosphoryl-7,7-difluoroheptan-2-one

7-diethoxyphosphoryl-7,7-difluoroheptan-2-one (PubChem CID 10379227) has the molecular formula C11H21F2O4P and a molecular weight of 286.25 g/mol. Its IUPAC name is 7-diethoxyphosphoryl-7,7-difluoroheptan-2-one.

Molecular Properties

Compound Name7-diethoxyphosphoryl-7,7-difluoroheptan-2-one
PubChem CID10379227
Molecular FormulaC11H21F2O4P
Molecular Weight286.25 g/mol
Exact Mass286.11
IUPAC Name7-diethoxyphosphoryl-7,7-difluoroheptan-2-one
SMILESCCOP(=O)(OCC)C(F)(F)CCCCC(C)=O
InChIInChI=1S/C11H21F2O4P/c1-4-16-18(15,17-5-2)11(12,13)9-7-6-8-10(3)14/h4-9H2,1-3H3
InChIKeyHVJDRNJJQSDWPN-UHFFFAOYSA-N
XLogP3.99
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.25
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-diethoxyphosphoryl-7,7-difluoroheptan-2-one?
The IUPAC name of 7-diethoxyphosphoryl-7,7-difluoroheptan-2-one (CID 10379227) is 7-diethoxyphosphoryl-7,7-difluoroheptan-2-one.
What is the SMILES notation for 7-diethoxyphosphoryl-7,7-difluoroheptan-2-one?
The canonical SMILES for 7-diethoxyphosphoryl-7,7-difluoroheptan-2-one is CCOP(=O)(OCC)C(F)(F)CCCCC(C)=O.
What is the InChIKey of 7-diethoxyphosphoryl-7,7-difluoroheptan-2-one?
The InChIKey is HVJDRNJJQSDWPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21F2O4P/c1-4-16-18(15,17-5-2)11(12,13)9-7-6-8-10(3)14/h4-9H2,1-3H3.
What are the key properties of 7-diethoxyphosphoryl-7,7-difluoroheptan-2-one?
7-diethoxyphosphoryl-7,7-difluoroheptan-2-one has a molecular weight of 286.25 g/mol, XLogP of 3.99, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-diethoxyphosphoryl-7,7-difluoroheptan-2-one is sourced from PubChem (CID 10379227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).