[4-[2-[methyl(2,2,3,3,3-pentafluoropropanoyl)amino]-1-(2,2,3,3,3-pentafluoropropanoyloxy)ethyl]-2-(2,2,3,3,3-pentafluoropropanoyloxy)phenyl] 2,2,3,3,3-pentafluoropropanoate

C21H9F20NO7 — CID 605340

IUPAC[4-[2-[methyl(2,2,3,3,3-pentafluoropropanoyl)amino]-1-(2,2,3,3,3-pentafluoropropanoyloxy)ethyl]-2-(2,2,3,3,3-pentafluoropropanoyloxy)phenyl] 2,2,3,3,3-pentafluoropropanoate
SMILESCN(CC(OC(=O)C(F)(F)C(F)(F)F)c1ccc(OC(=O)C(F)(F)C(F)(F)F)c(OC(=O)C(F)(F)C(F)(F)F)c1)C(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C21H9F20NO7/c1-42(10(43)14(22,23)18(30,31)32)5-9(49-13(46)17(28,29)21(39,40)41)6-2-3-7(47-11(44)15(24,25)19(33,34)35)8(4-6)48-12(45)16(26,27)20(36,37)38/h2-4,9H,5H2,1H3
InChIKeyDQHPORNTYPSWLW-UHFFFAOYSA-N
MW767.26 g/mol
LogP6.33
Rot. Bonds10

About [4-[2-[methyl(2,2,3,3,3-pentafluoropropanoyl)amino]-1-(2,2,3,3,3-pentafluoropropanoyloxy)ethyl]-2-(2,2,3,3,3-pentafluoropropanoyloxy)phenyl] 2,2,3,3,3-pentafluoropropanoate

[4-[2-[methyl(2,2,3,3,3-pentafluoropropanoyl)amino]-1-(2,2,3,3,3-pentafluoropropanoyloxy)ethyl]-2-(2,2,3,3,3-pentafluoropropanoyloxy)phenyl] 2,2,3,3,3-pentafluoropropanoate (PubChem CID 605340) has the molecular formula C21H9F20NO7 and a molecular weight of 767.26 g/mol. Its IUPAC name is [4-[2-[methyl(2,2,3,3,3-pentafluoropropanoyl)amino]-1-(2,2,3,3,3-pentafluoropropanoyloxy)ethyl]-2-(2,2,3,3,3-pentafluoropropanoyloxy)phenyl] 2,2,3,3,3-pentafluoropropanoate.

Molecular Properties

Compound Name[4-[2-[methyl(2,2,3,3,3-pentafluoropropanoyl)amino]-1-(2,2,3,3,3-pentafluoropropanoyloxy)ethyl]-2-(2,2,3,3,3-pentafluoropropanoyloxy)phenyl] 2,2,3,3,3-pentafluoropropanoate
PubChem CID605340
Molecular FormulaC21H9F20NO7
Molecular Weight767.26 g/mol
Exact Mass767.01
IUPAC Name[4-[2-[methyl(2,2,3,3,3-pentafluoropropanoyl)amino]-1-(2,2,3,3,3-pentafluoropropanoyloxy)ethyl]-2-(2,2,3,3,3-pentafluoropropanoyloxy)phenyl] 2,2,3,3,3-pentafluoropropanoate
SMILESCN(CC(OC(=O)C(F)(F)C(F)(F)F)c1ccc(OC(=O)C(F)(F)C(F)(F)F)c(OC(=O)C(F)(F)C(F)(F)F)c1)C(=O)C(F)(F)C(F)(F)F
InChIInChI=1S/C21H9F20NO7/c1-42(10(43)14(22,23)18(30,31)32)5-9(49-13(46)17(28,29)21(39,40)41)6-2-3-7(47-11(44)15(24,25)19(33,34)35)8(4-6)48-12(45)16(26,27)20(36,37)38/h2-4,9H,5H2,1H3
InChIKeyDQHPORNTYPSWLW-UHFFFAOYSA-N
XLogP6.33
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.26
LogP ≤ 56.33
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'}

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Frequently Asked Questions

What is the IUPAC name of [4-[2-[methyl(2,2,3,3,3-pentafluoropropanoyl)amino]-1-(2,2,3,3,3-pentafluoropropanoyloxy)ethyl]-2-(2,2,3,3,3-pentafluoropropanoyloxy)phenyl] 2,2,3,3,3-pentafluoropropanoate?
The IUPAC name of [4-[2-[methyl(2,2,3,3,3-pentafluoropropanoyl)amino]-1-(2,2,3,3,3-pentafluoropropanoyloxy)ethyl]-2-(2,2,3,3,3-pentafluoropropanoyloxy)phenyl] 2,2,3,3,3-pentafluoropropanoate (CID 605340) is [4-[2-[methyl(2,2,3,3,3-pentafluoropropanoyl)amino]-1-(2,2,3,3,3-pentafluoropropanoyloxy)ethyl]-2-(2,2,3,3,3-pentafluoropropanoyloxy)phenyl] 2,2,3,3,3-pentafluoropropanoate.
What is the SMILES notation for [4-[2-[methyl(2,2,3,3,3-pentafluoropropanoyl)amino]-1-(2,2,3,3,3-pentafluoropropanoyloxy)ethyl]-2-(2,2,3,3,3-pentafluoropropanoyloxy)phenyl] 2,2,3,3,3-pentafluoropropanoate?
The canonical SMILES for [4-[2-[methyl(2,2,3,3,3-pentafluoropropanoyl)amino]-1-(2,2,3,3,3-pentafluoropropanoyloxy)ethyl]-2-(2,2,3,3,3-pentafluoropropanoyloxy)phenyl] 2,2,3,3,3-pentafluoropropanoate is CN(CC(OC(=O)C(F)(F)C(F)(F)F)c1ccc(OC(=O)C(F)(F)C(F)(F)F)c(OC(=O)C(F)(F)C(F)(F)F)c1)C(=O)C(F)(F)C(F)(F)F.
What is the InChIKey of [4-[2-[methyl(2,2,3,3,3-pentafluoropropanoyl)amino]-1-(2,2,3,3,3-pentafluoropropanoyloxy)ethyl]-2-(2,2,3,3,3-pentafluoropropanoyloxy)phenyl] 2,2,3,3,3-pentafluoropropanoate?
The InChIKey is DQHPORNTYPSWLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H9F20NO7/c1-42(10(43)14(22,23)18(30,31)32)5-9(49-13(46)17(28,29)21(39,40)41)6-2-3-7(47-11(44)15(24,25)19(33,34)35)8(4-6)48-12(45)16(26,27)20(36,37)38/h2-4,9H,5H2,1H3.
What are the key properties of [4-[2-[methyl(2,2,3,3,3-pentafluoropropanoyl)amino]-1-(2,2,3,3,3-pentafluoropropanoyloxy)ethyl]-2-(2,2,3,3,3-pentafluoropropanoyloxy)phenyl] 2,2,3,3,3-pentafluoropropanoate?
[4-[2-[methyl(2,2,3,3,3-pentafluoropropanoyl)amino]-1-(2,2,3,3,3-pentafluoropropanoyloxy)ethyl]-2-(2,2,3,3,3-pentafluoropropanoyloxy)phenyl] 2,2,3,3,3-pentafluoropropanoate has a molecular weight of 767.26 g/mol, XLogP of 6.33, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[methyl(2,2,3,3,3-pentafluoropropanoyl)amino]-1-(2,2,3,3,3-pentafluoropropanoyloxy)ethyl]-2-(2,2,3,3,3-pentafluoropropanoyloxy)phenyl] 2,2,3,3,3-pentafluoropropanoate is sourced from PubChem (CID 605340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).