3,3-difluoroheptan-2-one;3,3-difluoro-1-[methoxy(methyl)phosphoryl]heptan-2-one

C16H29F4O4P — CID 161084046

IUPAC3,3-difluoroheptan-2-one;3,3-difluoro-1-[methoxy(methyl)phosphoryl]heptan-2-one
SMILESCCCCC(F)(F)C(=O)CP(C)(=O)OC.CCCCC(F)(F)C(C)=O
InChIInChI=1S/C9H17F2O3P.C7H12F2O/c1-4-5-6-9(10,11)8(12)7-15(3,13)14-2;1-3-4-5-7(8,9)6(2)10/h4-7H2,1-3H3;3-5H2,1-2H3
InChIKeyUGGSVLUOVSTWIR-UHFFFAOYSA-N
MW392.37 g/mol
LogP5.34
Rot. Bonds11

About 3,3-difluoroheptan-2-one;3,3-difluoro-1-[methoxy(methyl)phosphoryl]heptan-2-one

3,3-difluoroheptan-2-one;3,3-difluoro-1-[methoxy(methyl)phosphoryl]heptan-2-one (PubChem CID 161084046) has the molecular formula C16H29F4O4P and a molecular weight of 392.37 g/mol. Its IUPAC name is 3,3-difluoroheptan-2-one;3,3-difluoro-1-[methoxy(methyl)phosphoryl]heptan-2-one.

Molecular Properties

Compound Name3,3-difluoroheptan-2-one;3,3-difluoro-1-[methoxy(methyl)phosphoryl]heptan-2-one
PubChem CID161084046
Molecular FormulaC16H29F4O4P
Molecular Weight392.37 g/mol
Exact Mass392.17
IUPAC Name3,3-difluoroheptan-2-one;3,3-difluoro-1-[methoxy(methyl)phosphoryl]heptan-2-one
SMILESCCCCC(F)(F)C(=O)CP(C)(=O)OC.CCCCC(F)(F)C(C)=O
InChIInChI=1S/C9H17F2O3P.C7H12F2O/c1-4-5-6-9(10,11)8(12)7-15(3,13)14-2;1-3-4-5-7(8,9)6(2)10/h4-7H2,1-3H3;3-5H2,1-2H3
InChIKeyUGGSVLUOVSTWIR-UHFFFAOYSA-N
XLogP5.34
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.37
LogP ≤ 55.34
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-3,3-difluoroheptan-2-one
CID 11118722
3,3-difluoro-1-[methoxy(methyl)phosphoryl]oxynonan-2-one
CID 57176391
(3,3-difluoro-2-oxoheptyl) dihydrogen phosphate
CID 175397568
1-dimethoxyphosphoryl-3-methyl-3-(trifluoromethyl)heptan-2-one
CID 54398127
3,3-difluorohexan-2-one;ethane
CID 144710349
5,5-difluorodecan-4-one
CID 137420614
3-hydroxy-3-(methoxymethyl)heptan-2-one
CID 88711785
3-methoxy-3-methylheptan-2-one
CID 87290850
methyl 2,2-difluoroheptadecanoate
CID 150501536
methyl 2,2-difluorodecanoate
CID 22025599
3-butyl-3-hydroxyheptan-2-one
CID 11521205
decyl(methoxy)phosphinic acid
CID 54568982

Frequently Asked Questions

What is the IUPAC name of 3,3-difluoroheptan-2-one;3,3-difluoro-1-[methoxy(methyl)phosphoryl]heptan-2-one?
The IUPAC name of 3,3-difluoroheptan-2-one;3,3-difluoro-1-[methoxy(methyl)phosphoryl]heptan-2-one (CID 161084046) is 3,3-difluoroheptan-2-one;3,3-difluoro-1-[methoxy(methyl)phosphoryl]heptan-2-one.
What is the SMILES notation for 3,3-difluoroheptan-2-one;3,3-difluoro-1-[methoxy(methyl)phosphoryl]heptan-2-one?
The canonical SMILES for 3,3-difluoroheptan-2-one;3,3-difluoro-1-[methoxy(methyl)phosphoryl]heptan-2-one is CCCCC(F)(F)C(=O)CP(C)(=O)OC.CCCCC(F)(F)C(C)=O.
What is the InChIKey of 3,3-difluoroheptan-2-one;3,3-difluoro-1-[methoxy(methyl)phosphoryl]heptan-2-one?
The InChIKey is UGGSVLUOVSTWIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F2O3P.C7H12F2O/c1-4-5-6-9(10,11)8(12)7-15(3,13)14-2;1-3-4-5-7(8,9)6(2)10/h4-7H2,1-3H3;3-5H2,1-2H3.
What are the key properties of 3,3-difluoroheptan-2-one;3,3-difluoro-1-[methoxy(methyl)phosphoryl]heptan-2-one?
3,3-difluoroheptan-2-one;3,3-difluoro-1-[methoxy(methyl)phosphoryl]heptan-2-one has a molecular weight of 392.37 g/mol, XLogP of 5.34, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoroheptan-2-one;3,3-difluoro-1-[methoxy(methyl)phosphoryl]heptan-2-one is sourced from PubChem (CID 161084046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).