diethoxy(methyl)phosphane;ethyl 2-bromo-2-fluoroacetate;ethyl 2-diethoxyphosphoryl-2-fluoroacetate

C17H35BrF2O9P2 — CID 157475406

IUPACdiethoxy(methyl)phosphane;ethyl 2-bromo-2-fluoroacetate;ethyl 2-diethoxyphosphoryl-2-fluoroacetate
SMILESCCOC(=O)C(F)Br.CCOC(=O)C(F)P(=O)(OCC)OCC.CCOP(C)OCC
InChIInChI=1S/C8H16FO5P.C5H13O2P.C4H6BrFO2/c1-4-12-8(10)7(9)15(11,13-5-2)14-6-3;1-4-6-8(3)7-5-2;1-2-8-4(7)3(5)6/h7H,4-6H2,1-3H3;4-5H2,1-3H3;3H,2H2,1H3
InChIKeyBVNIFRZLFOCALU-UHFFFAOYSA-N
MW563.31 g/mol
LogP5.35
Rot. Bonds13

About diethoxy(methyl)phosphane;ethyl 2-bromo-2-fluoroacetate;ethyl 2-diethoxyphosphoryl-2-fluoroacetate

diethoxy(methyl)phosphane;ethyl 2-bromo-2-fluoroacetate;ethyl 2-diethoxyphosphoryl-2-fluoroacetate (PubChem CID 157475406) has the molecular formula C17H35BrF2O9P2 and a molecular weight of 563.31 g/mol. Its IUPAC name is diethoxy(methyl)phosphane;ethyl 2-bromo-2-fluoroacetate;ethyl 2-diethoxyphosphoryl-2-fluoroacetate.

Molecular Properties

Compound Namediethoxy(methyl)phosphane;ethyl 2-bromo-2-fluoroacetate;ethyl 2-diethoxyphosphoryl-2-fluoroacetate
PubChem CID157475406
Molecular FormulaC17H35BrF2O9P2
Molecular Weight563.31 g/mol
Exact Mass562.09
IUPAC Namediethoxy(methyl)phosphane;ethyl 2-bromo-2-fluoroacetate;ethyl 2-diethoxyphosphoryl-2-fluoroacetate
SMILESCCOC(=O)C(F)Br.CCOC(=O)C(F)P(=O)(OCC)OCC.CCOP(C)OCC
InChIInChI=1S/C8H16FO5P.C5H13O2P.C4H6BrFO2/c1-4-12-8(10)7(9)15(11,13-5-2)14-6-3;1-4-6-8(3)7-5-2;1-2-8-4(7)3(5)6/h7H,4-6H2,1-3H3;4-5H2,1-3H3;3H,2H2,1H3
InChIKeyBVNIFRZLFOCALU-UHFFFAOYSA-N
XLogP5.35
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.31
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-bromopropanoate;tert-butyl 2-diethoxyphosphorylpropanoate;diethoxy(methyl)phosphane
CID 159212974
ethyl 2-di(propan-2-yloxy)phosphoryl-2-fluoroacetate
CID 11207945
propyl 2-bromo-2-fluoroacetate
CID 134352619
3-diethoxyphosphoryl-1,1,1,3-tetrafluoropropan-2-one
CID 51350832
phenyl 2-diethoxyphosphoryl-2-fluoroacetate
CID 10979130
ethyl (2S)-2-diethoxyphosphoryl-3-oxobutanoate
CID 98182463
ethyl (2R)-2-diethoxyphosphorylpentanoate
CID 6992997
1-[difluoromethyl(ethoxy)phosphoryl]oxyethane
CID 2758305
ethyl (2R)-2-bromopropanoate
CID 7003709
ethyl 3-diethoxyphosphoryl-2-hydroxybutanoate
CID 23420452
ethyl 2-diethoxyphosphoryl-5-fluoropentanoate
CID 86678426
ethyl (2S,3R)-3-diethoxyphosphoryl-2-hydroxyheptanoate
CID 23238044

Frequently Asked Questions

What is the IUPAC name of diethoxy(methyl)phosphane;ethyl 2-bromo-2-fluoroacetate;ethyl 2-diethoxyphosphoryl-2-fluoroacetate?
The IUPAC name of diethoxy(methyl)phosphane;ethyl 2-bromo-2-fluoroacetate;ethyl 2-diethoxyphosphoryl-2-fluoroacetate (CID 157475406) is diethoxy(methyl)phosphane;ethyl 2-bromo-2-fluoroacetate;ethyl 2-diethoxyphosphoryl-2-fluoroacetate.
What is the SMILES notation for diethoxy(methyl)phosphane;ethyl 2-bromo-2-fluoroacetate;ethyl 2-diethoxyphosphoryl-2-fluoroacetate?
The canonical SMILES for diethoxy(methyl)phosphane;ethyl 2-bromo-2-fluoroacetate;ethyl 2-diethoxyphosphoryl-2-fluoroacetate is CCOC(=O)C(F)Br.CCOC(=O)C(F)P(=O)(OCC)OCC.CCOP(C)OCC.
What is the InChIKey of diethoxy(methyl)phosphane;ethyl 2-bromo-2-fluoroacetate;ethyl 2-diethoxyphosphoryl-2-fluoroacetate?
The InChIKey is BVNIFRZLFOCALU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16FO5P.C5H13O2P.C4H6BrFO2/c1-4-12-8(10)7(9)15(11,13-5-2)14-6-3;1-4-6-8(3)7-5-2;1-2-8-4(7)3(5)6/h7H,4-6H2,1-3H3;4-5H2,1-3H3;3H,2H2,1H3.
What are the key properties of diethoxy(methyl)phosphane;ethyl 2-bromo-2-fluoroacetate;ethyl 2-diethoxyphosphoryl-2-fluoroacetate?
diethoxy(methyl)phosphane;ethyl 2-bromo-2-fluoroacetate;ethyl 2-diethoxyphosphoryl-2-fluoroacetate has a molecular weight of 563.31 g/mol, XLogP of 5.35, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for diethoxy(methyl)phosphane;ethyl 2-bromo-2-fluoroacetate;ethyl 2-diethoxyphosphoryl-2-fluoroacetate is sourced from PubChem (CID 157475406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).