(3-dipropoxyphosphoryl-1,1,1-trifluoropropan-2-yl) butanoate

C13H24F3O5P — CID 101229328

IUPAC(3-dipropoxyphosphoryl-1,1,1-trifluoropropan-2-yl) butanoate
SMILESCCCOP(=O)(CC(OC(=O)CCC)C(F)(F)F)OCCC
InChIInChI=1S/C13H24F3O5P/c1-4-7-12(17)21-11(13(14,15)16)10-22(18,19-8-5-2)20-9-6-3/h11H,4-10H2,1-3H3
InChIKeyDODJTUIDCYLTED-UHFFFAOYSA-N
MW348.30 g/mol
LogP4.31
Rot. Bonds11

About (3-dipropoxyphosphoryl-1,1,1-trifluoropropan-2-yl) butanoate

(3-dipropoxyphosphoryl-1,1,1-trifluoropropan-2-yl) butanoate (PubChem CID 101229328) has the molecular formula C13H24F3O5P and a molecular weight of 348.30 g/mol. Its IUPAC name is (3-dipropoxyphosphoryl-1,1,1-trifluoropropan-2-yl) butanoate.

Molecular Properties

Compound Name(3-dipropoxyphosphoryl-1,1,1-trifluoropropan-2-yl) butanoate
PubChem CID101229328
Molecular FormulaC13H24F3O5P
Molecular Weight348.30 g/mol
Exact Mass348.13
IUPAC Name(3-dipropoxyphosphoryl-1,1,1-trifluoropropan-2-yl) butanoate
SMILESCCCOP(=O)(CC(OC(=O)CCC)C(F)(F)F)OCCC
InChIInChI=1S/C13H24F3O5P/c1-4-7-12(17)21-11(13(14,15)16)10-22(18,19-8-5-2)20-9-6-3/h11H,4-10H2,1-3H3
InChIKeyDODJTUIDCYLTED-UHFFFAOYSA-N
XLogP4.31
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.30
LogP ≤ 54.31
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

[(2S)-3-di(propan-2-yloxy)phosphoryl-1,1,1-trifluoropropan-2-yl] butanoate
CID 101229327
ethyl (3S)-3-butanoyloxy-4,4,4-trifluorobutanoate
CID 131860446
1,1,1-trifluoropropan-2-yl butanoate
CID 135290882
(1,3-dichloro-1,1,3,3-tetrafluoropropan-2-yl) butanoate
CID 53438395
3,3,3-trifluoro-2-hexadecanoyloxypropane-1-sulfonic acid
CID 129061685
3-dipropoxyphosphorylpropanoic acid
CID 34250012
fluoro(1,1,1-trifluoropentan-2-yloxy)phosphinic acid
CID 87128014
4-O-(3-bromo-1,1,1-trifluoropropan-2-yl) 1-O-decan-2-yl butanedioate
CID 91740449
1-bromoethyl butanoate
CID 21202083
CID 174077427
CID 174077427
1-diethoxyphosphoryl-2-methylhexan-3-one
CID 102517831
(2,2-difluoro-1-oxo-1-pyrrolidin-1-yloctan-3-yl) butanoate
CID 102378786

Frequently Asked Questions

What is the IUPAC name of (3-dipropoxyphosphoryl-1,1,1-trifluoropropan-2-yl) butanoate?
The IUPAC name of (3-dipropoxyphosphoryl-1,1,1-trifluoropropan-2-yl) butanoate (CID 101229328) is (3-dipropoxyphosphoryl-1,1,1-trifluoropropan-2-yl) butanoate.
What is the SMILES notation for (3-dipropoxyphosphoryl-1,1,1-trifluoropropan-2-yl) butanoate?
The canonical SMILES for (3-dipropoxyphosphoryl-1,1,1-trifluoropropan-2-yl) butanoate is CCCOP(=O)(CC(OC(=O)CCC)C(F)(F)F)OCCC.
What is the InChIKey of (3-dipropoxyphosphoryl-1,1,1-trifluoropropan-2-yl) butanoate?
The InChIKey is DODJTUIDCYLTED-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24F3O5P/c1-4-7-12(17)21-11(13(14,15)16)10-22(18,19-8-5-2)20-9-6-3/h11H,4-10H2,1-3H3.
What are the key properties of (3-dipropoxyphosphoryl-1,1,1-trifluoropropan-2-yl) butanoate?
(3-dipropoxyphosphoryl-1,1,1-trifluoropropan-2-yl) butanoate has a molecular weight of 348.30 g/mol, XLogP of 4.31, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-dipropoxyphosphoryl-1,1,1-trifluoropropan-2-yl) butanoate is sourced from PubChem (CID 101229328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).