[4-[2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-1-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)ethyl]phenyl] 2,2,3,3,4,4,4-heptafluorobutanoate

C20H8F21NO5 — CID 597975

IUPAC[4-[2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-1-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)ethyl]phenyl] 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESO=C(NCC(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)cc1)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C20H8F21NO5/c21-12(22,15(27,28)18(33,34)35)9(43)42-5-8(47-11(45)14(25,26)17(31,32)20(39,40)41)6-1-3-7(4-2-6)46-10(44)13(23,24)16(29,30)19(36,37)38/h1-4,8H,5H2,(H,42,43)
InChIKeyHIUHYYIAZBIILC-UHFFFAOYSA-N
MW741.24 g/mol
LogP6.79
Rot. Bonds11

About [4-[2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-1-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)ethyl]phenyl] 2,2,3,3,4,4,4-heptafluorobutanoate

[4-[2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-1-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)ethyl]phenyl] 2,2,3,3,4,4,4-heptafluorobutanoate (PubChem CID 597975) has the molecular formula C20H8F21NO5 and a molecular weight of 741.24 g/mol. Its IUPAC name is [4-[2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-1-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)ethyl]phenyl] 2,2,3,3,4,4,4-heptafluorobutanoate.

Molecular Properties

Compound Name[4-[2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-1-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)ethyl]phenyl] 2,2,3,3,4,4,4-heptafluorobutanoate
PubChem CID597975
Molecular FormulaC20H8F21NO5
Molecular Weight741.24 g/mol
Exact Mass741.01
IUPAC Name[4-[2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-1-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)ethyl]phenyl] 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESO=C(NCC(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)cc1)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C20H8F21NO5/c21-12(22,15(27,28)18(33,34)35)9(43)42-5-8(47-11(45)14(25,26)17(31,32)20(39,40)41)6-1-3-7(4-2-6)46-10(44)13(23,24)16(29,30)19(36,37)38/h1-4,8H,5H2,(H,42,43)
InChIKeyHIUHYYIAZBIILC-UHFFFAOYSA-N
XLogP6.79
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.24
LogP ≤ 56.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[1-(4-hydroxyphenyl)-2-(2,2,3,3,3-pentafluoropropanoylamino)ethyl] 2,2,3,3,3-pentafluoropropanoate
CID 88522903
[2-(2,2,3,3,3-pentafluoropropanoyloxy)-2-[4-(2,2,3,3,3-pentafluoropropanoyloxy)phenyl]ethyl] 2,2,3,3,3-pentafluoropropanoate
CID 539201
[2-[2-(2,2,3,3,3-pentafluoropropanoylamino)-1-(2,2,3,3,3-pentafluoropropanoyloxy)ethyl]phenyl] 2,2,3,3,3-pentafluoropropanoate
CID 600575
(4-methoxyphenyl) 2,2,3,3,4,4,4-heptafluorobutanoate
CID 532392
2-methylpropyl 4-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)benzoate
CID 91748919
2,2,3,3,4,4,4-heptafluoro-N-(2-hydroxy-2-phenylethyl)butanamide
CID 3253809
(4-methylsulfanylphenyl) 2,2,3,3,4,4,4-heptafluorobutanoate
CID 91716679
[4-[2-(2,2,3,3,3-pentafluoropropanoylamino)ethyl]phenyl] 2,2,3,3,3-pentafluoropropanoate
CID 622275
[4-[1-ethoxy-2-(2,2,3,3,3-pentafluoropropanoylamino)ethyl]-2-(2,2,3,3,3-pentafluoropropanoyloxy)phenyl] 2,2,3,3,3-pentafluoropropanoate
CID 634787
[4-[N-(2,2,3,3,4,4,4-heptafluorobutanoyl)anilino]phenyl] 2,2,3,3,4,4,4-heptafluorobutanoate
CID 91724395
2,2,3,3,4,4,4-heptafluoro-N-[2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)propyl]butanamide
CID 4147050
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Frequently Asked Questions

What is the IUPAC name of [4-[2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-1-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)ethyl]phenyl] 2,2,3,3,4,4,4-heptafluorobutanoate?
The IUPAC name of [4-[2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-1-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)ethyl]phenyl] 2,2,3,3,4,4,4-heptafluorobutanoate (CID 597975) is [4-[2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-1-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)ethyl]phenyl] 2,2,3,3,4,4,4-heptafluorobutanoate.
What is the SMILES notation for [4-[2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-1-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)ethyl]phenyl] 2,2,3,3,4,4,4-heptafluorobutanoate?
The canonical SMILES for [4-[2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-1-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)ethyl]phenyl] 2,2,3,3,4,4,4-heptafluorobutanoate is O=C(NCC(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)cc1)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of [4-[2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-1-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)ethyl]phenyl] 2,2,3,3,4,4,4-heptafluorobutanoate?
The InChIKey is HIUHYYIAZBIILC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H8F21NO5/c21-12(22,15(27,28)18(33,34)35)9(43)42-5-8(47-11(45)14(25,26)17(31,32)20(39,40)41)6-1-3-7(4-2-6)46-10(44)13(23,24)16(29,30)19(36,37)38/h1-4,8H,5H2,(H,42,43).
What are the key properties of [4-[2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-1-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)ethyl]phenyl] 2,2,3,3,4,4,4-heptafluorobutanoate?
[4-[2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-1-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)ethyl]phenyl] 2,2,3,3,4,4,4-heptafluorobutanoate has a molecular weight of 741.24 g/mol, XLogP of 6.79, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(2,2,3,3,4,4,4-heptafluorobutanoylamino)-1-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)ethyl]phenyl] 2,2,3,3,4,4,4-heptafluorobutanoate is sourced from PubChem (CID 597975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).