2-[butyl-[2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)ethyl]amino]ethyl 2,2,3,3,4,4,4-heptafluorobutanoate

C16H17F14NO4 — CID 91742671

IUPAC2-[butyl-[2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)ethyl]amino]ethyl 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESCCCCN(CCOC(=O)C(F)(F)C(F)(F)C(F)(F)F)CCOC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H17F14NO4/c1-2-3-4-31(5-7-34-9(32)11(17,18)13(21,22)15(25,26)27)6-8-35-10(33)12(19,20)14(23,24)16(28,29)30/h2-8H2,1H3
InChIKeyUYLFMRSRHXOXKM-UHFFFAOYSA-N
MW553.29 g/mol
LogP4.84
Rot. Bonds13

About 2-[butyl-[2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)ethyl]amino]ethyl 2,2,3,3,4,4,4-heptafluorobutanoate

2-[butyl-[2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)ethyl]amino]ethyl 2,2,3,3,4,4,4-heptafluorobutanoate (PubChem CID 91742671) has the molecular formula C16H17F14NO4 and a molecular weight of 553.29 g/mol. Its IUPAC name is 2-[butyl-[2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)ethyl]amino]ethyl 2,2,3,3,4,4,4-heptafluorobutanoate.

Molecular Properties

Compound Name2-[butyl-[2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)ethyl]amino]ethyl 2,2,3,3,4,4,4-heptafluorobutanoate
PubChem CID91742671
Molecular FormulaC16H17F14NO4
Molecular Weight553.29 g/mol
Exact Mass553.09
IUPAC Name2-[butyl-[2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)ethyl]amino]ethyl 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESCCCCN(CCOC(=O)C(F)(F)C(F)(F)C(F)(F)F)CCOC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C16H17F14NO4/c1-2-3-4-31(5-7-34-9(32)11(17,18)13(21,22)15(25,26)27)6-8-35-10(33)12(19,20)14(23,24)16(28,29)30/h2-8H2,1H3
InChIKeyUYLFMRSRHXOXKM-UHFFFAOYSA-N
XLogP4.84
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.29
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(Diethylamino)ethyl 2,2,3,3,3-pentafluoropropanoate
CID 57824068
(Ethylazanediyl)bis(ethane-2,1-diyl) bis(2,2,3,3,3-pentafluoropropanoate)
CID 91738534
2-(Diethylamino)ethyl 2,2,3,3,4,4,4-heptafluorobutanoate
CID 91698990
(Butylazanediyl)bis(ethane-2,1-diyl) bis(2,2,2-trifluoroacetate)
CID 91717616
2-(N-Ethyl-2,2,3,3,4,4,4-heptafluorobutanamido)ethyl 2,2,3,3,4,4,4-heptafluorobutanoate
CID 91738821
Ethyldiethanolamine bis(heptafluorobutyrate)
CID 91741522
(Butylazanediyl)bis(ethane-2,1-diyl) bis(2,2,3,3,3-pentafluoropropanoate)
CID 91744928
2-(Dibutylamino)ethyl 2,3,3,3-tetrafluoro-2-(trifluoromethyl)propanoate
CID 59203984
2-(Dibutylamino)ethyl 2,2,2-trifluoroacetate
CID 59204033
2-(Dipropylamino)ethyl 2,2,2-trifluoroacetate
CID 59204089
2-(Dibutylamino)ethyl 2,2,3,3,3-pentafluoropropanoate
CID 59383781
2-(Dihexylamino)ethyl 2,2,3,3,3-pentafluoropropanoate
CID 59383790

Frequently Asked Questions

What is the IUPAC name of 2-[butyl-[2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)ethyl]amino]ethyl 2,2,3,3,4,4,4-heptafluorobutanoate?
The IUPAC name of 2-[butyl-[2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)ethyl]amino]ethyl 2,2,3,3,4,4,4-heptafluorobutanoate (CID 91742671) is 2-[butyl-[2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)ethyl]amino]ethyl 2,2,3,3,4,4,4-heptafluorobutanoate.
What is the SMILES notation for 2-[butyl-[2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)ethyl]amino]ethyl 2,2,3,3,4,4,4-heptafluorobutanoate?
The canonical SMILES for 2-[butyl-[2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)ethyl]amino]ethyl 2,2,3,3,4,4,4-heptafluorobutanoate is CCCCN(CCOC(=O)C(F)(F)C(F)(F)C(F)(F)F)CCOC(=O)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2-[butyl-[2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)ethyl]amino]ethyl 2,2,3,3,4,4,4-heptafluorobutanoate?
The InChIKey is UYLFMRSRHXOXKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F14NO4/c1-2-3-4-31(5-7-34-9(32)11(17,18)13(21,22)15(25,26)27)6-8-35-10(33)12(19,20)14(23,24)16(28,29)30/h2-8H2,1H3.
What are the key properties of 2-[butyl-[2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)ethyl]amino]ethyl 2,2,3,3,4,4,4-heptafluorobutanoate?
2-[butyl-[2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)ethyl]amino]ethyl 2,2,3,3,4,4,4-heptafluorobutanoate has a molecular weight of 553.29 g/mol, XLogP of 4.84, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butyl-[2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)ethyl]amino]ethyl 2,2,3,3,4,4,4-heptafluorobutanoate is sourced from PubChem (CID 91742671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).