2-[butyl-[2-(2,2,3,3,3-pentafluoropropanoyloxy)ethyl]amino]ethyl 2,2,3,3,3-pentafluoropropanoate

C14H17F10NO4 — CID 91744928

IUPAC2-[butyl-[2-(2,2,3,3,3-pentafluoropropanoyloxy)ethyl]amino]ethyl 2,2,3,3,3-pentafluoropropanoate
SMILESCCCCN(CCOC(=O)C(F)(F)C(F)(F)F)CCOC(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H17F10NO4/c1-2-3-4-25(5-7-28-9(26)11(15,16)13(19,20)21)6-8-29-10(27)12(17,18)14(22,23)24/h2-8H2,1H3
InChIKeyLLZGTUFWRMJJIO-UHFFFAOYSA-N
MW453.27 g/mol
LogP3.57
Rot. Bonds11

About 2-[butyl-[2-(2,2,3,3,3-pentafluoropropanoyloxy)ethyl]amino]ethyl 2,2,3,3,3-pentafluoropropanoate

2-[butyl-[2-(2,2,3,3,3-pentafluoropropanoyloxy)ethyl]amino]ethyl 2,2,3,3,3-pentafluoropropanoate (PubChem CID 91744928) has the molecular formula C14H17F10NO4 and a molecular weight of 453.27 g/mol. Its IUPAC name is 2-[butyl-[2-(2,2,3,3,3-pentafluoropropanoyloxy)ethyl]amino]ethyl 2,2,3,3,3-pentafluoropropanoate.

Molecular Properties

Compound Name2-[butyl-[2-(2,2,3,3,3-pentafluoropropanoyloxy)ethyl]amino]ethyl 2,2,3,3,3-pentafluoropropanoate
PubChem CID91744928
Molecular FormulaC14H17F10NO4
Molecular Weight453.27 g/mol
Exact Mass453.10
IUPAC Name2-[butyl-[2-(2,2,3,3,3-pentafluoropropanoyloxy)ethyl]amino]ethyl 2,2,3,3,3-pentafluoropropanoate
SMILESCCCCN(CCOC(=O)C(F)(F)C(F)(F)F)CCOC(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H17F10NO4/c1-2-3-4-25(5-7-28-9(26)11(15,16)13(19,20)21)6-8-29-10(27)12(17,18)14(22,23)24/h2-8H2,1H3
InChIKeyLLZGTUFWRMJJIO-UHFFFAOYSA-N
XLogP3.57
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.27
LogP ≤ 53.57
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

Methanamine, bis(2-trifluoroacetoxyethyl)-
CID 603532
Ethanamine, N,N-bis(2-trifluoroacetoxyethyl)-
CID 607729
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
2a{[2a(Acetyloxy)a3-(perfluoroalkyl)propyl]dimethylazaniumyl}acetate
CID 165368046
Amine, N,N,N-tris(2-trifluoroacetoxyethyl)-
CID 587991
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-2,2,3,3,3-pentafluoropropanamido)ethyl 2,2,3,3,3-pentafluoropropanoate
CID 91733397
Ethyldiethanolamine bis(heptafluorobutyrate)
CID 91741522
(Butylazanediyl)bis(ethane-2,1-diyl) bis(2,2,3,3,4,4,4-heptafluorobutanoate)
CID 91742671
2-(Dimethylamino)ethyl 2,2,3,3,3-pentafluoropropanoate
CID 57824069

Frequently Asked Questions

What is the IUPAC name of 2-[butyl-[2-(2,2,3,3,3-pentafluoropropanoyloxy)ethyl]amino]ethyl 2,2,3,3,3-pentafluoropropanoate?
The IUPAC name of 2-[butyl-[2-(2,2,3,3,3-pentafluoropropanoyloxy)ethyl]amino]ethyl 2,2,3,3,3-pentafluoropropanoate (CID 91744928) is 2-[butyl-[2-(2,2,3,3,3-pentafluoropropanoyloxy)ethyl]amino]ethyl 2,2,3,3,3-pentafluoropropanoate.
What is the SMILES notation for 2-[butyl-[2-(2,2,3,3,3-pentafluoropropanoyloxy)ethyl]amino]ethyl 2,2,3,3,3-pentafluoropropanoate?
The canonical SMILES for 2-[butyl-[2-(2,2,3,3,3-pentafluoropropanoyloxy)ethyl]amino]ethyl 2,2,3,3,3-pentafluoropropanoate is CCCCN(CCOC(=O)C(F)(F)C(F)(F)F)CCOC(=O)C(F)(F)C(F)(F)F.
What is the InChIKey of 2-[butyl-[2-(2,2,3,3,3-pentafluoropropanoyloxy)ethyl]amino]ethyl 2,2,3,3,3-pentafluoropropanoate?
The InChIKey is LLZGTUFWRMJJIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F10NO4/c1-2-3-4-25(5-7-28-9(26)11(15,16)13(19,20)21)6-8-29-10(27)12(17,18)14(22,23)24/h2-8H2,1H3.
What are the key properties of 2-[butyl-[2-(2,2,3,3,3-pentafluoropropanoyloxy)ethyl]amino]ethyl 2,2,3,3,3-pentafluoropropanoate?
2-[butyl-[2-(2,2,3,3,3-pentafluoropropanoyloxy)ethyl]amino]ethyl 2,2,3,3,3-pentafluoropropanoate has a molecular weight of 453.27 g/mol, XLogP of 3.57, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butyl-[2-(2,2,3,3,3-pentafluoropropanoyloxy)ethyl]amino]ethyl 2,2,3,3,3-pentafluoropropanoate is sourced from PubChem (CID 91744928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).