propan-2-yl 2-[(1,1-difluoro-2-methylpropyl)-phenoxyphosphoryl]oxyacetate

C15H21F2O5P — CID 169218831

IUPACpropan-2-yl 2-[(1,1-difluoro-2-methylpropyl)-phenoxyphosphoryl]oxyacetate
SMILESCC(C)OC(=O)COP(=O)(Oc1ccccc1)C(F)(F)C(C)C
InChIInChI=1S/C15H21F2O5P/c1-11(2)15(16,17)23(19,20-10-14(18)21-12(3)4)22-13-8-6-5-7-9-13/h5-9,11-12H,10H2,1-4H3
InChIKeyAVJWZJSFYOJNLB-UHFFFAOYSA-N
MW350.30 g/mol
LogP4.48
Rot. Bonds8

About propan-2-yl 2-[(1,1-difluoro-2-methylpropyl)-phenoxyphosphoryl]oxyacetate

propan-2-yl 2-[(1,1-difluoro-2-methylpropyl)-phenoxyphosphoryl]oxyacetate (PubChem CID 169218831) has the molecular formula C15H21F2O5P and a molecular weight of 350.30 g/mol. Its IUPAC name is propan-2-yl 2-[(1,1-difluoro-2-methylpropyl)-phenoxyphosphoryl]oxyacetate.

Molecular Properties

Compound Namepropan-2-yl 2-[(1,1-difluoro-2-methylpropyl)-phenoxyphosphoryl]oxyacetate
PubChem CID169218831
Molecular FormulaC15H21F2O5P
Molecular Weight350.30 g/mol
Exact Mass350.11
IUPAC Namepropan-2-yl 2-[(1,1-difluoro-2-methylpropyl)-phenoxyphosphoryl]oxyacetate
SMILESCC(C)OC(=O)COP(=O)(Oc1ccccc1)C(F)(F)C(C)C
InChIInChI=1S/C15H21F2O5P/c1-11(2)15(16,17)23(19,20-10-14(18)21-12(3)4)22-13-8-6-5-7-9-13/h5-9,11-12H,10H2,1-4H3
InChIKeyAVJWZJSFYOJNLB-UHFFFAOYSA-N
XLogP4.48
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.30
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

propan-2-yl 2-phenoxyacetate
CID 11367560
N-(2-oxo-2-propan-2-yloxyethyl)-phenoxyphosphonamidic acid
CID 147905510
ethane;N-(2-oxo-2-propan-2-yloxyethyl)-phenoxyphosphonamidic acid
CID 162736895
ethane;propan-2-yl 2-[[methoxy(phenoxy)phosphoryl]amino]acetate
CID 162736864
3-[tert-butyl(phenoxy)phosphoryl]oxybutan-2-one
CID 59440383
propan-2-yl 2-(4-phenylphenoxy)acetate
CID 2791913
propan-2-yl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]methylideneamino]propanoate
CID 129121078
propan-2-yl (2S)-2-(diphenoxyphosphorylamino)propanoate
CID 90392548
propan-2-yl 2-[[2-methylsulfanylethyl(phenoxy)phosphoryl]amino]acetate
CID 123690303
[[(2R)-2-methyl-3-oxo-3-propan-2-yloxypropyl]-(2,3,4,5,6-pentafluorophenoxy)-phenoxy-λ5-phosphanylidene]tungsten
CID 140741005
propan-2-yl 4-phenoxybutanoate
CID 71627864
ethyl (2S)-2-[hydroxy(phenoxy)phosphoryl]oxypropanoate
CID 71159094

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[(1,1-difluoro-2-methylpropyl)-phenoxyphosphoryl]oxyacetate?
The IUPAC name of propan-2-yl 2-[(1,1-difluoro-2-methylpropyl)-phenoxyphosphoryl]oxyacetate (CID 169218831) is propan-2-yl 2-[(1,1-difluoro-2-methylpropyl)-phenoxyphosphoryl]oxyacetate.
What is the SMILES notation for propan-2-yl 2-[(1,1-difluoro-2-methylpropyl)-phenoxyphosphoryl]oxyacetate?
The canonical SMILES for propan-2-yl 2-[(1,1-difluoro-2-methylpropyl)-phenoxyphosphoryl]oxyacetate is CC(C)OC(=O)COP(=O)(Oc1ccccc1)C(F)(F)C(C)C.
What is the InChIKey of propan-2-yl 2-[(1,1-difluoro-2-methylpropyl)-phenoxyphosphoryl]oxyacetate?
The InChIKey is AVJWZJSFYOJNLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F2O5P/c1-11(2)15(16,17)23(19,20-10-14(18)21-12(3)4)22-13-8-6-5-7-9-13/h5-9,11-12H,10H2,1-4H3.
What are the key properties of propan-2-yl 2-[(1,1-difluoro-2-methylpropyl)-phenoxyphosphoryl]oxyacetate?
propan-2-yl 2-[(1,1-difluoro-2-methylpropyl)-phenoxyphosphoryl]oxyacetate has a molecular weight of 350.30 g/mol, XLogP of 4.48, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[(1,1-difluoro-2-methylpropyl)-phenoxyphosphoryl]oxyacetate is sourced from PubChem (CID 169218831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).