[4-[2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]-1-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)ethyl]-2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)phenyl] 2,2,3,3,4,4,4-heptafluorobutanoate

C25H9F28NO7 — CID 91737615

IUPAC[4-[2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]-1-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)ethyl]-2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)phenyl] 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESCN(CC(OC(=O)C(F)(F)C(F)(F)C(F)(F)F)c1ccc(OC(=O)C(F)(F)C(F)(F)C(F)(F)F)c(OC(=O)C(F)(F)C(F)(F)C(F)(F)F)c1)C(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C25H9F28NO7/c1-54(10(55)14(26,27)18(34,35)22(42,43)44)5-9(61-13(58)17(32,33)21(40,41)25(51,52)53)6-2-3-7(59-11(56)15(28,29)19(36,37)23(45,46)47)8(4-6)60-12(57)16(30,31)20(38,39)24(48,49)50/h2-4,9H,5H2,1H3
InChIKeyZHEKJTDOISUKEC-UHFFFAOYSA-N
MW967.29 g/mol
LogP8.87
Rot. Bonds14

About [4-[2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]-1-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)ethyl]-2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)phenyl] 2,2,3,3,4,4,4-heptafluorobutanoate

[4-[2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]-1-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)ethyl]-2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)phenyl] 2,2,3,3,4,4,4-heptafluorobutanoate (PubChem CID 91737615) has the molecular formula C25H9F28NO7 and a molecular weight of 967.29 g/mol. Its IUPAC name is [4-[2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]-1-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)ethyl]-2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)phenyl] 2,2,3,3,4,4,4-heptafluorobutanoate.

Molecular Properties

Compound Name[4-[2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]-1-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)ethyl]-2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)phenyl] 2,2,3,3,4,4,4-heptafluorobutanoate
PubChem CID91737615
Molecular FormulaC25H9F28NO7
Molecular Weight967.29 g/mol
Exact Mass966.99
IUPAC Name[4-[2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]-1-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)ethyl]-2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)phenyl] 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESCN(CC(OC(=O)C(F)(F)C(F)(F)C(F)(F)F)c1ccc(OC(=O)C(F)(F)C(F)(F)C(F)(F)F)c(OC(=O)C(F)(F)C(F)(F)C(F)(F)F)c1)C(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C25H9F28NO7/c1-54(10(55)14(26,27)18(34,35)22(42,43)44)5-9(61-13(58)17(32,33)21(40,41)25(51,52)53)6-2-3-7(59-11(56)15(28,29)19(36,37)23(45,46)47)8(4-6)60-12(57)16(30,31)20(38,39)24(48,49)50/h2-4,9H,5H2,1H3
InChIKeyZHEKJTDOISUKEC-UHFFFAOYSA-N
XLogP8.87
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500967.29
LogP ≤ 58.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [4-[2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]-1-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)ethyl]-2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)phenyl] 2,2,3,3,4,4,4-heptafluorobutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]-1-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)ethyl]-2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)phenyl] 2,2,3,3,4,4,4-heptafluorobutanoate?
The IUPAC name of [4-[2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]-1-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)ethyl]-2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)phenyl] 2,2,3,3,4,4,4-heptafluorobutanoate (CID 91737615) is [4-[2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]-1-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)ethyl]-2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)phenyl] 2,2,3,3,4,4,4-heptafluorobutanoate.
What is the SMILES notation for [4-[2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]-1-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)ethyl]-2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)phenyl] 2,2,3,3,4,4,4-heptafluorobutanoate?
The canonical SMILES for [4-[2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]-1-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)ethyl]-2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)phenyl] 2,2,3,3,4,4,4-heptafluorobutanoate is CN(CC(OC(=O)C(F)(F)C(F)(F)C(F)(F)F)c1ccc(OC(=O)C(F)(F)C(F)(F)C(F)(F)F)c(OC(=O)C(F)(F)C(F)(F)C(F)(F)F)c1)C(=O)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of [4-[2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]-1-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)ethyl]-2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)phenyl] 2,2,3,3,4,4,4-heptafluorobutanoate?
The InChIKey is ZHEKJTDOISUKEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H9F28NO7/c1-54(10(55)14(26,27)18(34,35)22(42,43)44)5-9(61-13(58)17(32,33)21(40,41)25(51,52)53)6-2-3-7(59-11(56)15(28,29)19(36,37)23(45,46)47)8(4-6)60-12(57)16(30,31)20(38,39)24(48,49)50/h2-4,9H,5H2,1H3.
What are the key properties of [4-[2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]-1-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)ethyl]-2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)phenyl] 2,2,3,3,4,4,4-heptafluorobutanoate?
[4-[2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]-1-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)ethyl]-2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)phenyl] 2,2,3,3,4,4,4-heptafluorobutanoate has a molecular weight of 967.29 g/mol, XLogP of 8.87, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[2,2,3,3,4,4,4-heptafluorobutanoyl(methyl)amino]-1-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)ethyl]-2-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)phenyl] 2,2,3,3,4,4,4-heptafluorobutanoate is sourced from PubChem (CID 91737615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).