[(2S)-3-di(propan-2-yloxy)phosphoryl-1,1,1-trifluoropropan-2-yl] butanoate

C13H24F3O5P — CID 101229327

IUPAC[(2S)-3-di(propan-2-yloxy)phosphoryl-1,1,1-trifluoropropan-2-yl] butanoate
SMILESCCCC(=O)O[C@H](CP(=O)(OC(C)C)OC(C)C)C(F)(F)F
InChIInChI=1S/C13H24F3O5P/c1-6-7-12(17)19-11(13(14,15)16)8-22(18,20-9(2)3)21-10(4)5/h9-11H,6-8H2,1-5H3/t11-/m1/s1
InChIKeyOHLWONWANKOTMF-LLVKDONJSA-N
MW348.30 g/mol
LogP4.30
Rot. Bonds9

About [(2S)-3-di(propan-2-yloxy)phosphoryl-1,1,1-trifluoropropan-2-yl] butanoate

[(2S)-3-di(propan-2-yloxy)phosphoryl-1,1,1-trifluoropropan-2-yl] butanoate (PubChem CID 101229327) has the molecular formula C13H24F3O5P and a molecular weight of 348.30 g/mol. Its IUPAC name is [(2S)-3-di(propan-2-yloxy)phosphoryl-1,1,1-trifluoropropan-2-yl] butanoate.

Molecular Properties

Compound Name[(2S)-3-di(propan-2-yloxy)phosphoryl-1,1,1-trifluoropropan-2-yl] butanoate
PubChem CID101229327
Molecular FormulaC13H24F3O5P
Molecular Weight348.30 g/mol
Exact Mass348.13
IUPAC Name[(2S)-3-di(propan-2-yloxy)phosphoryl-1,1,1-trifluoropropan-2-yl] butanoate
SMILESCCCC(=O)O[C@H](CP(=O)(OC(C)C)OC(C)C)C(F)(F)F
InChIInChI=1S/C13H24F3O5P/c1-6-7-12(17)19-11(13(14,15)16)8-22(18,20-9(2)3)21-10(4)5/h9-11H,6-8H2,1-5H3/t11-/m1/s1
InChIKeyOHLWONWANKOTMF-LLVKDONJSA-N
XLogP4.30
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.30
LogP ≤ 54.30
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

(3-dipropoxyphosphoryl-1,1,1-trifluoropropan-2-yl) butanoate
CID 101229328
ethyl (3S)-3-butanoyloxy-4,4,4-trifluorobutanoate
CID 131860446
1,1,1-trifluoropropan-2-yl butanoate
CID 135290882
3,3,3-trifluoro-2-hexadecanoyloxypropane-1-sulfonic acid
CID 129061685
(1,3-dichloro-1,1,3,3-tetrafluoropropan-2-yl) butanoate
CID 53438395
3-di(propan-2-yloxy)phosphoryl-1,1,1-trifluoropropan-2-one
CID 134894233
1-di(propan-2-yloxy)phosphorylbutan-1-one
CID 15685101
fluoro(1,1,1-trifluoropentan-2-yloxy)phosphinic acid
CID 87128014
1-bromoethyl butanoate
CID 21202083
CID 174077427
CID 174077427
ethyl 2-di(propan-2-yloxy)phosphoryloxy-3,3,3-trifluoropropanoate
CID 610019
4-O-(3-bromo-1,1,1-trifluoropropan-2-yl) 1-O-decan-2-yl butanedioate
CID 91740449

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-di(propan-2-yloxy)phosphoryl-1,1,1-trifluoropropan-2-yl] butanoate?
The IUPAC name of [(2S)-3-di(propan-2-yloxy)phosphoryl-1,1,1-trifluoropropan-2-yl] butanoate (CID 101229327) is [(2S)-3-di(propan-2-yloxy)phosphoryl-1,1,1-trifluoropropan-2-yl] butanoate.
What is the SMILES notation for [(2S)-3-di(propan-2-yloxy)phosphoryl-1,1,1-trifluoropropan-2-yl] butanoate?
The canonical SMILES for [(2S)-3-di(propan-2-yloxy)phosphoryl-1,1,1-trifluoropropan-2-yl] butanoate is CCCC(=O)O[C@H](CP(=O)(OC(C)C)OC(C)C)C(F)(F)F.
What is the InChIKey of [(2S)-3-di(propan-2-yloxy)phosphoryl-1,1,1-trifluoropropan-2-yl] butanoate?
The InChIKey is OHLWONWANKOTMF-LLVKDONJSA-N. The full InChI is InChI=1S/C13H24F3O5P/c1-6-7-12(17)19-11(13(14,15)16)8-22(18,20-9(2)3)21-10(4)5/h9-11H,6-8H2,1-5H3/t11-/m1/s1.
What are the key properties of [(2S)-3-di(propan-2-yloxy)phosphoryl-1,1,1-trifluoropropan-2-yl] butanoate?
[(2S)-3-di(propan-2-yloxy)phosphoryl-1,1,1-trifluoropropan-2-yl] butanoate has a molecular weight of 348.30 g/mol, XLogP of 4.30, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-3-di(propan-2-yloxy)phosphoryl-1,1,1-trifluoropropan-2-yl] butanoate is sourced from PubChem (CID 101229327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).