ethyl (2S)-2-[butoxy(methyl)phosphoryl]oxy-3,3,3-trifluoropropanoate

C10H18F3O5P — CID 11864759

IUPACethyl (2S)-2-[butoxy(methyl)phosphoryl]oxy-3,3,3-trifluoropropanoate
SMILESCCCCO[P@@](C)(=O)O[C@@H](C(=O)OCC)C(F)(F)F
InChIInChI=1S/C10H18F3O5P/c1-4-6-7-17-19(3,15)18-8(10(11,12)13)9(14)16-5-2/h8H,4-7H2,1-3H3/t8-,19+/m0/s1
InChIKeyBBBFSMOJRZSRHP-WPCRTTGESA-N
MW306.22 g/mol
LogP3.14
Rot. Bonds8

About ethyl (2S)-2-[butoxy(methyl)phosphoryl]oxy-3,3,3-trifluoropropanoate

ethyl (2S)-2-[butoxy(methyl)phosphoryl]oxy-3,3,3-trifluoropropanoate (PubChem CID 11864759) has the molecular formula C10H18F3O5P and a molecular weight of 306.22 g/mol. Its IUPAC name is ethyl (2S)-2-[butoxy(methyl)phosphoryl]oxy-3,3,3-trifluoropropanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[butoxy(methyl)phosphoryl]oxy-3,3,3-trifluoropropanoate
PubChem CID11864759
Molecular FormulaC10H18F3O5P
Molecular Weight306.22 g/mol
Exact Mass306.08
IUPAC Nameethyl (2S)-2-[butoxy(methyl)phosphoryl]oxy-3,3,3-trifluoropropanoate
SMILESCCCCO[P@@](C)(=O)O[C@@H](C(=O)OCC)C(F)(F)F
InChIInChI=1S/C10H18F3O5P/c1-4-6-7-17-19(3,15)18-8(10(11,12)13)9(14)16-5-2/h8H,4-7H2,1-3H3/t8-,19+/m0/s1
InChIKeyBBBFSMOJRZSRHP-WPCRTTGESA-N
XLogP3.14
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.22
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2R)-2-[ethoxy(methyl)phosphoryl]oxy-3,3,3-trifluoropropanoate
CID 11864422
ethyl (2S)-3,3,3-trifluoro-2-[methyl(2-methylpropoxy)phosphoryl]oxypropanoate
CID 11864406
ethyl (2R)-2-dimethoxyphosphoryloxy-3,3,3-trifluoropropanoate
CID 7038863
ethyl 2-di(propan-2-yloxy)phosphoryloxy-3,3,3-trifluoropropanoate
CID 610019
butyl 3,3,3-trifluoro-2-propoxypropanoate
CID 22913450
ethyl 3,3,3-trifluoro-2-methoxypropanoate
CID 22913356
butyl 3,3,3-trifluoro-2-hexoxypropanoate
CID 22913455
ethyl N-(2-dibutoxyphosphoryl-1,1,1,3,3,3-hexafluoropropan-2-yl)carbamate
CID 2781214
1-[butoxy(methyl)phosphoryl]oxydecane
CID 89088308
2-[ethoxy(methyl)phosphoryl]oxy-1,1,1,3,3,3-hexafluoropropane
CID 11862329
ethyl 3-dibutoxyphosphorylbutanoate
CID 172832682
1-[methyl(octoxy)phosphoryl]oxyoctane
CID 15779

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[butoxy(methyl)phosphoryl]oxy-3,3,3-trifluoropropanoate?
The IUPAC name of ethyl (2S)-2-[butoxy(methyl)phosphoryl]oxy-3,3,3-trifluoropropanoate (CID 11864759) is ethyl (2S)-2-[butoxy(methyl)phosphoryl]oxy-3,3,3-trifluoropropanoate.
What is the SMILES notation for ethyl (2S)-2-[butoxy(methyl)phosphoryl]oxy-3,3,3-trifluoropropanoate?
The canonical SMILES for ethyl (2S)-2-[butoxy(methyl)phosphoryl]oxy-3,3,3-trifluoropropanoate is CCCCO[P@@](C)(=O)O[C@@H](C(=O)OCC)C(F)(F)F.
What is the InChIKey of ethyl (2S)-2-[butoxy(methyl)phosphoryl]oxy-3,3,3-trifluoropropanoate?
The InChIKey is BBBFSMOJRZSRHP-WPCRTTGESA-N. The full InChI is InChI=1S/C10H18F3O5P/c1-4-6-7-17-19(3,15)18-8(10(11,12)13)9(14)16-5-2/h8H,4-7H2,1-3H3/t8-,19+/m0/s1.
What are the key properties of ethyl (2S)-2-[butoxy(methyl)phosphoryl]oxy-3,3,3-trifluoropropanoate?
ethyl (2S)-2-[butoxy(methyl)phosphoryl]oxy-3,3,3-trifluoropropanoate has a molecular weight of 306.22 g/mol, XLogP of 3.14, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[butoxy(methyl)phosphoryl]oxy-3,3,3-trifluoropropanoate is sourced from PubChem (CID 11864759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).