(4E)-N-butan-2-yl-4-(2,2,3,3,4,4,4-heptafluorobutanoylhydrazinylidene)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide

C18H20F7N3O3 — CID 19160928

IUPAC(4E)-N-butan-2-yl-4-(2,2,3,3,4,4,4-heptafluorobutanoylhydrazinylidene)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
SMILESCCC(C)NC(=O)c1oc2c(c1C)/C(=N/NC(=O)C(F)(F)C(F)(F)C(F)(F)F)CCC2
InChIInChI=1S/C18H20F7N3O3/c1-4-8(2)26-14(29)13-9(3)12-10(6-5-7-11(12)31-13)27-28-15(30)16(19,20)17(21,22)18(23,24)25/h8H,4-7H2,1-3H3,(H,26,29)(H,28,30)/b27-10+
InChIKeyLLUPMRMSGGTJSP-YPXUMCKCSA-N
MW459.36 g/mol
LogP4.11
Rot. Bonds6

About (4E)-N-butan-2-yl-4-(2,2,3,3,4,4,4-heptafluorobutanoylhydrazinylidene)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide

(4E)-N-butan-2-yl-4-(2,2,3,3,4,4,4-heptafluorobutanoylhydrazinylidene)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide (PubChem CID 19160928) has the molecular formula C18H20F7N3O3 and a molecular weight of 459.36 g/mol. Its IUPAC name is (4E)-N-butan-2-yl-4-(2,2,3,3,4,4,4-heptafluorobutanoylhydrazinylidene)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name(4E)-N-butan-2-yl-4-(2,2,3,3,4,4,4-heptafluorobutanoylhydrazinylidene)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
PubChem CID19160928
Molecular FormulaC18H20F7N3O3
Molecular Weight459.36 g/mol
Exact Mass459.14
IUPAC Name(4E)-N-butan-2-yl-4-(2,2,3,3,4,4,4-heptafluorobutanoylhydrazinylidene)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
SMILESCCC(C)NC(=O)c1oc2c(c1C)/C(=N/NC(=O)C(F)(F)C(F)(F)C(F)(F)F)CCC2
InChIInChI=1S/C18H20F7N3O3/c1-4-8(2)26-14(29)13-9(3)12-10(6-5-7-11(12)31-13)27-28-15(30)16(19,20)17(21,22)18(23,24)25/h8H,4-7H2,1-3H3,(H,26,29)(H,28,30)/b27-10+
InChIKeyLLUPMRMSGGTJSP-YPXUMCKCSA-N
XLogP4.11
TPSA83.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.36
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4E)-N-butan-2-yl-4-(2,2,3,3,4,4,4-heptafluorobutanoylhydrazinylidene)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The IUPAC name of (4E)-N-butan-2-yl-4-(2,2,3,3,4,4,4-heptafluorobutanoylhydrazinylidene)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide (CID 19160928) is (4E)-N-butan-2-yl-4-(2,2,3,3,4,4,4-heptafluorobutanoylhydrazinylidene)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide.
What is the SMILES notation for (4E)-N-butan-2-yl-4-(2,2,3,3,4,4,4-heptafluorobutanoylhydrazinylidene)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The canonical SMILES for (4E)-N-butan-2-yl-4-(2,2,3,3,4,4,4-heptafluorobutanoylhydrazinylidene)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide is CCC(C)NC(=O)c1oc2c(c1C)/C(=N/NC(=O)C(F)(F)C(F)(F)C(F)(F)F)CCC2.
What is the InChIKey of (4E)-N-butan-2-yl-4-(2,2,3,3,4,4,4-heptafluorobutanoylhydrazinylidene)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The InChIKey is LLUPMRMSGGTJSP-YPXUMCKCSA-N. The full InChI is InChI=1S/C18H20F7N3O3/c1-4-8(2)26-14(29)13-9(3)12-10(6-5-7-11(12)31-13)27-28-15(30)16(19,20)17(21,22)18(23,24)25/h8H,4-7H2,1-3H3,(H,26,29)(H,28,30)/b27-10+.
What are the key properties of (4E)-N-butan-2-yl-4-(2,2,3,3,4,4,4-heptafluorobutanoylhydrazinylidene)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
(4E)-N-butan-2-yl-4-(2,2,3,3,4,4,4-heptafluorobutanoylhydrazinylidene)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide has a molecular weight of 459.36 g/mol, XLogP of 4.11, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-N-butan-2-yl-4-(2,2,3,3,4,4,4-heptafluorobutanoylhydrazinylidene)-3-methyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide is sourced from PubChem (CID 19160928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).