propyl 2-[methyl(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]acetate

C14H12F15NO3 — CID 91745344

IUPACpropyl 2-[methyl(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]acetate
SMILESCCCOC(=O)CN(C)C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H12F15NO3/c1-3-4-33-6(31)5-30(2)7(32)8(15,16)9(17,18)10(19,20)11(21,22)12(23,24)13(25,26)14(27,28)29/h3-5H2,1-2H3
InChIKeyBVVRJJAYPGULAB-UHFFFAOYSA-N
MW527.22 g/mol
LogP4.77
Rot. Bonds10

About propyl 2-[methyl(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]acetate

propyl 2-[methyl(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]acetate (PubChem CID 91745344) has the molecular formula C14H12F15NO3 and a molecular weight of 527.22 g/mol. Its IUPAC name is propyl 2-[methyl(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]acetate.

Molecular Properties

Compound Namepropyl 2-[methyl(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]acetate
PubChem CID91745344
Molecular FormulaC14H12F15NO3
Molecular Weight527.22 g/mol
Exact Mass527.06
IUPAC Namepropyl 2-[methyl(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]acetate
SMILESCCCOC(=O)CN(C)C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H12F15NO3/c1-3-4-33-6(31)5-30(2)7(32)8(15,16)9(17,18)10(19,20)11(21,22)12(23,24)13(25,26)14(27,28)29/h3-5H2,1-2H3
InChIKeyBVVRJJAYPGULAB-UHFFFAOYSA-N
XLogP4.77
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.22
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 propyl 2-[methyl(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]acetate?
The IUPAC name of propyl 2-[methyl(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]acetate (CID 91745344) is propyl 2-[methyl(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]acetate.
What is the SMILES notation for propyl 2-[methyl(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]acetate?
The canonical SMILES for propyl 2-[methyl(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]acetate is CCCOC(=O)CN(C)C(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of propyl 2-[methyl(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]acetate?
The InChIKey is BVVRJJAYPGULAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F15NO3/c1-3-4-33-6(31)5-30(2)7(32)8(15,16)9(17,18)10(19,20)11(21,22)12(23,24)13(25,26)14(27,28)29/h3-5H2,1-2H3.
What are the key properties of propyl 2-[methyl(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]acetate?
propyl 2-[methyl(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]acetate has a molecular weight of 527.22 g/mol, XLogP of 4.77, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2-[methyl(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctanoyl)amino]acetate is sourced from PubChem (CID 91745344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).