1-dimethoxyphosphoryl-3,3-difluoro-6-methylheptan-2-one

C10H19F2O4P — CID 54114714

IUPAC1-dimethoxyphosphoryl-3,3-difluoro-6-methylheptan-2-one
SMILESCOP(=O)(CC(=O)C(F)(F)CCC(C)C)OC
InChIInChI=1S/C10H19F2O4P/c1-8(2)5-6-10(11,12)9(13)7-17(14,15-3)16-4/h8H,5-7H2,1-4H3
InChIKeyNJOAJDVFZARASN-UHFFFAOYSA-N
MW272.23 g/mol
LogP3.11
Rot. Bonds8

About 1-dimethoxyphosphoryl-3,3-difluoro-6-methylheptan-2-one

1-dimethoxyphosphoryl-3,3-difluoro-6-methylheptan-2-one (PubChem CID 54114714) has the molecular formula C10H19F2O4P and a molecular weight of 272.23 g/mol. Its IUPAC name is 1-dimethoxyphosphoryl-3,3-difluoro-6-methylheptan-2-one.

Molecular Properties

Compound Name1-dimethoxyphosphoryl-3,3-difluoro-6-methylheptan-2-one
PubChem CID54114714
Molecular FormulaC10H19F2O4P
Molecular Weight272.23 g/mol
Exact Mass272.10
IUPAC Name1-dimethoxyphosphoryl-3,3-difluoro-6-methylheptan-2-one
SMILESCOP(=O)(CC(=O)C(F)(F)CCC(C)C)OC
InChIInChI=1S/C10H19F2O4P/c1-8(2)5-6-10(11,12)9(13)7-17(14,15-3)16-4/h8H,5-7H2,1-4H3
InChIKeyNJOAJDVFZARASN-UHFFFAOYSA-N
XLogP3.11
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.23
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-dimethoxyphosphoryl-3,3-difluoro-6-methylheptan-2-one?
The IUPAC name of 1-dimethoxyphosphoryl-3,3-difluoro-6-methylheptan-2-one (CID 54114714) is 1-dimethoxyphosphoryl-3,3-difluoro-6-methylheptan-2-one.
What is the SMILES notation for 1-dimethoxyphosphoryl-3,3-difluoro-6-methylheptan-2-one?
The canonical SMILES for 1-dimethoxyphosphoryl-3,3-difluoro-6-methylheptan-2-one is COP(=O)(CC(=O)C(F)(F)CCC(C)C)OC.
What is the InChIKey of 1-dimethoxyphosphoryl-3,3-difluoro-6-methylheptan-2-one?
The InChIKey is NJOAJDVFZARASN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19F2O4P/c1-8(2)5-6-10(11,12)9(13)7-17(14,15-3)16-4/h8H,5-7H2,1-4H3.
What are the key properties of 1-dimethoxyphosphoryl-3,3-difluoro-6-methylheptan-2-one?
1-dimethoxyphosphoryl-3,3-difluoro-6-methylheptan-2-one has a molecular weight of 272.23 g/mol, XLogP of 3.11, 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-difluoro-6-methylheptan-2-one is sourced from PubChem (CID 54114714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).