bis(3,3,4,4,5,5,6,6,6-nonafluorohexyl) 2-aminobutanedioate

C16H13F18NO4 — CID 86219112

IUPACbis(3,3,4,4,5,5,6,6,6-nonafluorohexyl) 2-aminobutanedioate
SMILESNC(CC(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H13F18NO4/c17-9(18,11(21,22)13(25,26)15(29,30)31)1-3-38-7(36)5-6(35)8(37)39-4-2-10(19,20)12(23,24)14(27,28)16(32,33)34/h6H,1-5,35H2
InChIKeyFVWUXDCBWUBLHP-UHFFFAOYSA-N
MW625.25 g/mol
LogP5.51
Rot. Bonds13

About bis(3,3,4,4,5,5,6,6,6-nonafluorohexyl) 2-aminobutanedioate

bis(3,3,4,4,5,5,6,6,6-nonafluorohexyl) 2-aminobutanedioate (PubChem CID 86219112) has the molecular formula C16H13F18NO4 and a molecular weight of 625.25 g/mol. Its IUPAC name is bis(3,3,4,4,5,5,6,6,6-nonafluorohexyl) 2-aminobutanedioate.

Molecular Properties

Compound Namebis(3,3,4,4,5,5,6,6,6-nonafluorohexyl) 2-aminobutanedioate
PubChem CID86219112
Molecular FormulaC16H13F18NO4
Molecular Weight625.25 g/mol
Exact Mass625.06
IUPAC Namebis(3,3,4,4,5,5,6,6,6-nonafluorohexyl) 2-aminobutanedioate
SMILESNC(CC(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H13F18NO4/c17-9(18,11(21,22)13(25,26)15(29,30)31)1-3-38-7(36)5-6(35)8(37)39-4-2-10(19,20)12(23,24)14(27,28)16(32,33)34/h6H,1-5,35H2
InChIKeyFVWUXDCBWUBLHP-UHFFFAOYSA-N
XLogP5.51
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.25
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3,3,4,4,5,5,6,6,6-nonafluorohexyl 2-methylpropanoate
CID 88853269
1,4-bis(3,3,4,4,5,5,5-heptafluoropentoxy)-1,4-dioxobutane-2-sulfonic acid
CID 54539072
lithium bis(3,3,4,4,5,5,6,6,6-nonafluorohexyl) 2-oxidoperoxysulfanylbutanedioate
CID 23574208
3,3,4,4,5,5,6,6,6-nonafluorohexyl 2-methylbutanoate
CID 20727687
sodium 1,4-dioxo-1,4-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)butane-2-sulfonoperoxoate
CID 101434204
3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl 2-cyanoacetate
CID 139684827
3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-nonadecafluoroundecyl acetate
CID 121274321
trimethyl-[2-[4-oxo-4-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)-2-(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxycarbonyl)butoxy]ethyl]azanium
CID 58776863
2-[[1,4-dioxo-1,4-bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctoxy)butan-2-yl]amino]ethyl-trimethylazanium
CID 91329269
(4-bromo-3,3,4,4-tetrafluorobutyl) 3,3,4,4,5,5,6,6,6-nonafluorohexyl carbonate
CID 99769714
3,3,4,4,5,5,6,6,6-nonafluorohexyl 3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate
CID 88941429
bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl) but-2-enedioate
CID 2782231

Frequently Asked Questions

What is the IUPAC name of bis(3,3,4,4,5,5,6,6,6-nonafluorohexyl) 2-aminobutanedioate?
The IUPAC name of bis(3,3,4,4,5,5,6,6,6-nonafluorohexyl) 2-aminobutanedioate (CID 86219112) is bis(3,3,4,4,5,5,6,6,6-nonafluorohexyl) 2-aminobutanedioate.
What is the SMILES notation for bis(3,3,4,4,5,5,6,6,6-nonafluorohexyl) 2-aminobutanedioate?
The canonical SMILES for bis(3,3,4,4,5,5,6,6,6-nonafluorohexyl) 2-aminobutanedioate is NC(CC(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of bis(3,3,4,4,5,5,6,6,6-nonafluorohexyl) 2-aminobutanedioate?
The InChIKey is FVWUXDCBWUBLHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F18NO4/c17-9(18,11(21,22)13(25,26)15(29,30)31)1-3-38-7(36)5-6(35)8(37)39-4-2-10(19,20)12(23,24)14(27,28)16(32,33)34/h6H,1-5,35H2.
What are the key properties of bis(3,3,4,4,5,5,6,6,6-nonafluorohexyl) 2-aminobutanedioate?
bis(3,3,4,4,5,5,6,6,6-nonafluorohexyl) 2-aminobutanedioate has a molecular weight of 625.25 g/mol, XLogP of 5.51, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3,3,4,4,5,5,6,6,6-nonafluorohexyl) 2-aminobutanedioate is sourced from PubChem (CID 86219112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).