ethyl 2-[2,4-dimethyl-6-(phosphanyloxymethyl)phenyl]-2,2-difluoroacetate

C13H17F2O3P — CID 58660615

IUPACethyl 2-[2,4-dimethyl-6-(phosphanyloxymethyl)phenyl]-2,2-difluoroacetate
SMILESCCOC(=O)C(F)(F)c1c(C)cc(C)cc1COP
InChIInChI=1S/C13H17F2O3P/c1-4-17-12(16)13(14,15)11-9(3)5-8(2)6-10(11)7-18-19/h5-6H,4,7,19H2,1-3H3
InChIKeyDKZQSKQCEJMQPF-UHFFFAOYSA-N
MW290.25 g/mol
LogP3.27
Rot. Bonds5

About ethyl 2-[2,4-dimethyl-6-(phosphanyloxymethyl)phenyl]-2,2-difluoroacetate

ethyl 2-[2,4-dimethyl-6-(phosphanyloxymethyl)phenyl]-2,2-difluoroacetate (PubChem CID 58660615) has the molecular formula C13H17F2O3P and a molecular weight of 290.25 g/mol. Its IUPAC name is ethyl 2-[2,4-dimethyl-6-(phosphanyloxymethyl)phenyl]-2,2-difluoroacetate.

Molecular Properties

Compound Nameethyl 2-[2,4-dimethyl-6-(phosphanyloxymethyl)phenyl]-2,2-difluoroacetate
PubChem CID58660615
Molecular FormulaC13H17F2O3P
Molecular Weight290.25 g/mol
Exact Mass290.09
IUPAC Nameethyl 2-[2,4-dimethyl-6-(phosphanyloxymethyl)phenyl]-2,2-difluoroacetate
SMILESCCOC(=O)C(F)(F)c1c(C)cc(C)cc1COP
InChIInChI=1S/C13H17F2O3P/c1-4-17-12(16)13(14,15)11-9(3)5-8(2)6-10(11)7-18-19/h5-6H,4,7,19H2,1-3H3
InChIKeyDKZQSKQCEJMQPF-UHFFFAOYSA-N
XLogP3.27
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.25
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2,2-difluoro-2-[2-(hydroxymethyl)-4,6-dimethylphenyl]acetate
CID 58660522
ethyl 2,2-difluoro-2-(2,4,5-trimethylphenyl)acetate
CID 64985126
ethyl 2-(propan-2-ylamino)-2-(2,4,6-trimethylphenyl)propanoate
CID 60787163
3,3-difluoro-3-(2,4,6-trimethylphenyl)propanoic acid
CID 116838349
ethyl 2,2-difluoro-2-(2-fluoro-4-methylphenyl)acetate
CID 141413645
[3,5-dimethyl-2-(trifluoromethyl)phenyl]methanol
CID 171016775
ethyl 2,2-difluoro-2-(3-methyl-4-propan-2-yloxyphenyl)acetate
CID 118647066
ethyl 2-[4-[4-(2-ethoxy-1,1-difluoro-2-oxoethyl)phenyl]phenyl]-2,2-difluoroacetate
CID 58543748
ethyl 2,2-difluoro-2-naphthalen-2-ylacetate
CID 12585543
1-O-ethyl 4-O-methyl 2,2,3,3-tetrafluorobutanedioate
CID 15889497
ethyl 2,2-difluoro-2-[6-methyl-4-(4-methylphenyl)-2-oxochromen-3-yl]acetate
CID 122218940
ethyl 2,2-difluoro-2-(2-fluoro-4-pyridinyl)acetate
CID 170947614

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2,4-dimethyl-6-(phosphanyloxymethyl)phenyl]-2,2-difluoroacetate?
The IUPAC name of ethyl 2-[2,4-dimethyl-6-(phosphanyloxymethyl)phenyl]-2,2-difluoroacetate (CID 58660615) is ethyl 2-[2,4-dimethyl-6-(phosphanyloxymethyl)phenyl]-2,2-difluoroacetate.
What is the SMILES notation for ethyl 2-[2,4-dimethyl-6-(phosphanyloxymethyl)phenyl]-2,2-difluoroacetate?
The canonical SMILES for ethyl 2-[2,4-dimethyl-6-(phosphanyloxymethyl)phenyl]-2,2-difluoroacetate is CCOC(=O)C(F)(F)c1c(C)cc(C)cc1COP.
What is the InChIKey of ethyl 2-[2,4-dimethyl-6-(phosphanyloxymethyl)phenyl]-2,2-difluoroacetate?
The InChIKey is DKZQSKQCEJMQPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2O3P/c1-4-17-12(16)13(14,15)11-9(3)5-8(2)6-10(11)7-18-19/h5-6H,4,7,19H2,1-3H3.
What are the key properties of ethyl 2-[2,4-dimethyl-6-(phosphanyloxymethyl)phenyl]-2,2-difluoroacetate?
ethyl 2-[2,4-dimethyl-6-(phosphanyloxymethyl)phenyl]-2,2-difluoroacetate has a molecular weight of 290.25 g/mol, XLogP of 3.27, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2,4-dimethyl-6-(phosphanyloxymethyl)phenyl]-2,2-difluoroacetate is sourced from PubChem (CID 58660615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).