1-dimethoxyphosphoryl-3,3-difluoroheptan-2-one

C9H17F2O4P — CID 11118722

IUPAC1-dimethoxyphosphoryl-3,3-difluoroheptan-2-one
SMILESCCCCC(F)(F)C(=O)CP(=O)(OC)OC
InChIInChI=1S/C9H17F2O4P/c1-4-5-6-9(10,11)8(12)7-16(13,14-2)15-3/h4-7H2,1-3H3
InChIKeyCISDEVRDMKWPCP-UHFFFAOYSA-N
MW258.20 g/mol
LogP2.87
Rot. Bonds8

About 1-dimethoxyphosphoryl-3,3-difluoroheptan-2-one

1-dimethoxyphosphoryl-3,3-difluoroheptan-2-one (PubChem CID 11118722) has the molecular formula C9H17F2O4P and a molecular weight of 258.20 g/mol. Its IUPAC name is 1-dimethoxyphosphoryl-3,3-difluoroheptan-2-one.

Molecular Properties

Compound Name1-dimethoxyphosphoryl-3,3-difluoroheptan-2-one
PubChem CID11118722
Molecular FormulaC9H17F2O4P
Molecular Weight258.20 g/mol
Exact Mass258.08
IUPAC Name1-dimethoxyphosphoryl-3,3-difluoroheptan-2-one
SMILESCCCCC(F)(F)C(=O)CP(=O)(OC)OC
InChIInChI=1S/C9H17F2O4P/c1-4-5-6-9(10,11)8(12)7-16(13,14-2)15-3/h4-7H2,1-3H3
InChIKeyCISDEVRDMKWPCP-UHFFFAOYSA-N
XLogP2.87
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.20
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-dimethoxyphosphoryl-3-methyl-3-(trifluoromethyl)heptan-2-one
CID 54398127
3,3-difluoroheptan-2-one;3,3-difluoro-1-[methoxy(methyl)phosphoryl]heptan-2-one
CID 161084046
(3,3-difluoro-2-oxoheptyl) dihydrogen phosphate
CID 175397568
3,3-difluoro-1-[methoxy(methyl)phosphoryl]oxynonan-2-one
CID 57176391
1-dimethoxyphosphorylpentadecan-2-one
CID 11013076
5,5-difluorodecan-4-one
CID 137420614
1-dimethoxyphosphoryl-3-fluorononan-2-one
CID 15003083
(E)-1-dimethoxyphosphoryl-3-fluorohept-3-en-2-one
CID 89415689
1-dimethoxyphosphorylheptan-2-one;methyl hexanoate
CID 121271648
methyl 2,2-difluoroheptadecanoate
CID 150501536
methyl 2,2-difluorodecanoate
CID 22025599
decyl(methoxy)phosphinic acid
CID 54568982

Frequently Asked Questions

What is the IUPAC name of 1-dimethoxyphosphoryl-3,3-difluoroheptan-2-one?
The IUPAC name of 1-dimethoxyphosphoryl-3,3-difluoroheptan-2-one (CID 11118722) is 1-dimethoxyphosphoryl-3,3-difluoroheptan-2-one.
What is the SMILES notation for 1-dimethoxyphosphoryl-3,3-difluoroheptan-2-one?
The canonical SMILES for 1-dimethoxyphosphoryl-3,3-difluoroheptan-2-one is CCCCC(F)(F)C(=O)CP(=O)(OC)OC.
What is the InChIKey of 1-dimethoxyphosphoryl-3,3-difluoroheptan-2-one?
The InChIKey is CISDEVRDMKWPCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F2O4P/c1-4-5-6-9(10,11)8(12)7-16(13,14-2)15-3/h4-7H2,1-3H3.
What are the key properties of 1-dimethoxyphosphoryl-3,3-difluoroheptan-2-one?
1-dimethoxyphosphoryl-3,3-difluoroheptan-2-one has a molecular weight of 258.20 g/mol, XLogP of 2.87, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dimethoxyphosphoryl-3,3-difluoroheptan-2-one is sourced from PubChem (CID 11118722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).