(1,1-difluoro-2-methylbutyl)-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid

C11H21F2O5P — CID 169171146

IUPAC(1,1-difluoro-2-methylbutyl)-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid
SMILESCCC(C)C(F)(F)P(=O)(O)OCOC(=O)C(C)(C)C
InChIInChI=1S/C11H21F2O5P/c1-6-8(2)11(12,13)19(15,16)18-7-17-9(14)10(3,4)5/h8H,6-7H2,1-5H3,(H,15,16)
InChIKeyPMSVTOJMWWHZLW-UHFFFAOYSA-N
MW302.25 g/mol
LogP3.37
Rot. Bonds6

About (1,1-difluoro-2-methylbutyl)-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid

(1,1-difluoro-2-methylbutyl)-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid (PubChem CID 169171146) has the molecular formula C11H21F2O5P and a molecular weight of 302.25 g/mol. Its IUPAC name is (1,1-difluoro-2-methylbutyl)-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid.

Molecular Properties

Compound Name(1,1-difluoro-2-methylbutyl)-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid
PubChem CID169171146
Molecular FormulaC11H21F2O5P
Molecular Weight302.25 g/mol
Exact Mass302.11
IUPAC Name(1,1-difluoro-2-methylbutyl)-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid
SMILESCCC(C)C(F)(F)P(=O)(O)OCOC(=O)C(C)(C)C
InChIInChI=1S/C11H21F2O5P/c1-6-8(2)11(12,13)19(15,16)18-7-17-9(14)10(3,4)5/h8H,6-7H2,1-5H3,(H,15,16)
InChIKeyPMSVTOJMWWHZLW-UHFFFAOYSA-N
XLogP3.37
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.25
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze (1,1-difluoro-2-methylbutyl)-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1,1-difluoro-2-methylbutyl)-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid?
The IUPAC name of (1,1-difluoro-2-methylbutyl)-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid (CID 169171146) is (1,1-difluoro-2-methylbutyl)-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid.
What is the SMILES notation for (1,1-difluoro-2-methylbutyl)-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid?
The canonical SMILES for (1,1-difluoro-2-methylbutyl)-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid is CCC(C)C(F)(F)P(=O)(O)OCOC(=O)C(C)(C)C.
What is the InChIKey of (1,1-difluoro-2-methylbutyl)-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid?
The InChIKey is PMSVTOJMWWHZLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21F2O5P/c1-6-8(2)11(12,13)19(15,16)18-7-17-9(14)10(3,4)5/h8H,6-7H2,1-5H3,(H,15,16).
What are the key properties of (1,1-difluoro-2-methylbutyl)-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid?
(1,1-difluoro-2-methylbutyl)-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid has a molecular weight of 302.25 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-difluoro-2-methylbutyl)-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid is sourced from PubChem (CID 169171146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).