[1,1-difluoroethyl(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate

C14H25F2O7P — CID 169171157

IUPAC[1,1-difluoroethyl(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCOP(=O)(OCOC(=O)C(C)(C)C)C(C)(F)F
InChIInChI=1S/C14H25F2O7P/c1-12(2,3)10(17)20-8-22-24(19,14(7,15)16)23-9-21-11(18)13(4,5)6/h8-9H2,1-7H3
InChIKeyYKWNAYNMKWTRLF-UHFFFAOYSA-N
MW374.32 g/mol
LogP3.92
Rot. Bonds7

About [1,1-difluoroethyl(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate

[1,1-difluoroethyl(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate (PubChem CID 169171157) has the molecular formula C14H25F2O7P and a molecular weight of 374.32 g/mol. Its IUPAC name is [1,1-difluoroethyl(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[1,1-difluoroethyl(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
PubChem CID169171157
Molecular FormulaC14H25F2O7P
Molecular Weight374.32 g/mol
Exact Mass374.13
IUPAC Name[1,1-difluoroethyl(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OCOP(=O)(OCOC(=O)C(C)(C)C)C(C)(F)F
InChIInChI=1S/C14H25F2O7P/c1-12(2,3)10(17)20-8-22-24(19,14(7,15)16)23-9-21-11(18)13(4,5)6/h8-9H2,1-7H3
InChIKeyYKWNAYNMKWTRLF-UHFFFAOYSA-N
XLogP3.92
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.32
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Bis(tert-butyloxymethoxy)oxophosphinocarboxylic acid, methyl ester
CID 452126
Ethyl 2-diethoxyphosphoryl-3,3-difluoro-2-methylpropanoate
CID 146170108
[2,2-Dimethylpropanoyloxymethoxy(methoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
CID 59477085
[[Bis(2,2-dimethylpropanoyloxymethoxy)phosphoryl-difluoromethyl]-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
CID 23174174
(1,1-Difluoro-2,2-dimethylpropyl)-(2,2-dimethylpropanoyloxymethoxy)phosphinic acid
CID 58663099
[2,2-Bis(2,2-dimethylpropanoyloxy)-1,1-difluoroethyl]phosphonic acid
CID 117704173
Difluoromethyl(2-methylpropanoyloxymethoxy)phosphinic acid
CID 139958369
[Difluoromethyl(2-methylpropanoyloxymethoxy)phosphoryl]oxymethyl 2-methylpropanoate
CID 139958370
1,1-Difluoroethyl(2,2-dimethylpropanoyloxymethoxy)phosphinic acid;ethane
CID 143170634
1,1-Difluoroethyl(2,2-dimethylpropanoyloxymethoxy)phosphinic acid
CID 143170635
[(1,1-Difluoro-2-methylbutyl)-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
CID 168981433
[1,1-Difluoroethyl(2,2-dimethylpropanoyloxymethoxy)phosphanyl]oxymethyl 2,2-dimethylpropanoate;ethane
CID 169170860

Frequently Asked Questions

What is the IUPAC name of [1,1-difluoroethyl(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate?
The IUPAC name of [1,1-difluoroethyl(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate (CID 169171157) is [1,1-difluoroethyl(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate.
What is the SMILES notation for [1,1-difluoroethyl(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate?
The canonical SMILES for [1,1-difluoroethyl(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCOP(=O)(OCOC(=O)C(C)(C)C)C(C)(F)F.
What is the InChIKey of [1,1-difluoroethyl(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate?
The InChIKey is YKWNAYNMKWTRLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25F2O7P/c1-12(2,3)10(17)20-8-22-24(19,14(7,15)16)23-9-21-11(18)13(4,5)6/h8-9H2,1-7H3.
What are the key properties of [1,1-difluoroethyl(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate?
[1,1-difluoroethyl(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate has a molecular weight of 374.32 g/mol, XLogP of 3.92, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1,1-difluoroethyl(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 169171157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).