propan-2-yl 2-fluoro-3-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)-2-propan-2-yloxypropanoate

C13H16F10O4 — CID 19099131

IUPACpropan-2-yl 2-fluoro-3-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)-2-propan-2-yloxypropanoate
SMILESCC(C)OC(=O)C(F)(COC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(C)C
InChIInChI=1S/C13H16F10O4/c1-6(2)26-8(24)9(14,27-7(3)4)5-25-13(22,23)11(17,18)10(15,16)12(19,20)21/h6-7H,5H2,1-4H3
InChIKeyANLQNAWYMXIBSW-UHFFFAOYSA-N
MW426.25 g/mol
LogP4.47
Rot. Bonds9

About propan-2-yl 2-fluoro-3-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)-2-propan-2-yloxypropanoate

propan-2-yl 2-fluoro-3-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)-2-propan-2-yloxypropanoate (PubChem CID 19099131) has the molecular formula C13H16F10O4 and a molecular weight of 426.25 g/mol. Its IUPAC name is propan-2-yl 2-fluoro-3-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)-2-propan-2-yloxypropanoate.

Molecular Properties

Compound Namepropan-2-yl 2-fluoro-3-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)-2-propan-2-yloxypropanoate
PubChem CID19099131
Molecular FormulaC13H16F10O4
Molecular Weight426.25 g/mol
Exact Mass426.09
IUPAC Namepropan-2-yl 2-fluoro-3-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)-2-propan-2-yloxypropanoate
SMILESCC(C)OC(=O)C(F)(COC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(C)C
InChIInChI=1S/C13H16F10O4/c1-6(2)26-8(24)9(14,27-7(3)4)5-25-13(22,23)11(17,18)10(15,16)12(19,20)21/h6-7H,5H2,1-4H3
InChIKeyANLQNAWYMXIBSW-UHFFFAOYSA-N
XLogP4.47
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.25
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-fluoro-3-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)-2-propan-2-yloxypropanoate?
The IUPAC name of propan-2-yl 2-fluoro-3-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)-2-propan-2-yloxypropanoate (CID 19099131) is propan-2-yl 2-fluoro-3-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)-2-propan-2-yloxypropanoate.
What is the SMILES notation for propan-2-yl 2-fluoro-3-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)-2-propan-2-yloxypropanoate?
The canonical SMILES for propan-2-yl 2-fluoro-3-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)-2-propan-2-yloxypropanoate is CC(C)OC(=O)C(F)(COC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC(C)C.
What is the InChIKey of propan-2-yl 2-fluoro-3-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)-2-propan-2-yloxypropanoate?
The InChIKey is ANLQNAWYMXIBSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F10O4/c1-6(2)26-8(24)9(14,27-7(3)4)5-25-13(22,23)11(17,18)10(15,16)12(19,20)21/h6-7H,5H2,1-4H3.
What are the key properties of propan-2-yl 2-fluoro-3-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)-2-propan-2-yloxypropanoate?
propan-2-yl 2-fluoro-3-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)-2-propan-2-yloxypropanoate has a molecular weight of 426.25 g/mol, XLogP of 4.47, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-fluoro-3-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)-2-propan-2-yloxypropanoate is sourced from PubChem (CID 19099131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).