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

C17H18F7N3O3 — CID 19160982

IUPAC(4E)-4-(2,2,3,3,4,4,4-heptafluorobutanoylhydrazinylidene)-3-methyl-N-propyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
SMILESCCCNC(=O)c1oc2c(c1C)/C(=N/NC(=O)C(F)(F)C(F)(F)C(F)(F)F)CCC2
InChIInChI=1S/C17H18F7N3O3/c1-3-7-25-13(28)12-8(2)11-9(5-4-6-10(11)30-12)26-27-14(29)15(18,19)16(20,21)17(22,23)24/h3-7H2,1-2H3,(H,25,28)(H,27,29)/b26-9+
InChIKeyRHPATSCLRWNUFK-JQAMDZJQSA-N
MW445.34 g/mol
LogP3.72
Rot. Bonds6

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

(4E)-4-(2,2,3,3,4,4,4-heptafluorobutanoylhydrazinylidene)-3-methyl-N-propyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide (PubChem CID 19160982) has the molecular formula C17H18F7N3O3 and a molecular weight of 445.34 g/mol. Its IUPAC name is (4E)-4-(2,2,3,3,4,4,4-heptafluorobutanoylhydrazinylidene)-3-methyl-N-propyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name(4E)-4-(2,2,3,3,4,4,4-heptafluorobutanoylhydrazinylidene)-3-methyl-N-propyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
PubChem CID19160982
Molecular FormulaC17H18F7N3O3
Molecular Weight445.34 g/mol
Exact Mass445.12
IUPAC Name(4E)-4-(2,2,3,3,4,4,4-heptafluorobutanoylhydrazinylidene)-3-methyl-N-propyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
SMILESCCCNC(=O)c1oc2c(c1C)/C(=N/NC(=O)C(F)(F)C(F)(F)C(F)(F)F)CCC2
InChIInChI=1S/C17H18F7N3O3/c1-3-7-25-13(28)12-8(2)11-9(5-4-6-10(11)30-12)26-27-14(29)15(18,19)16(20,21)17(22,23)24/h3-7H2,1-2H3,(H,25,28)(H,27,29)/b26-9+
InChIKeyRHPATSCLRWNUFK-JQAMDZJQSA-N
XLogP3.72
TPSA83.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.34
LogP ≤ 53.72
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)-4-(2,2,3,3,4,4,4-heptafluorobutanoylhydrazinylidene)-3-methyl-N-propyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The IUPAC name of (4E)-4-(2,2,3,3,4,4,4-heptafluorobutanoylhydrazinylidene)-3-methyl-N-propyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide (CID 19160982) is (4E)-4-(2,2,3,3,4,4,4-heptafluorobutanoylhydrazinylidene)-3-methyl-N-propyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide.
What is the SMILES notation for (4E)-4-(2,2,3,3,4,4,4-heptafluorobutanoylhydrazinylidene)-3-methyl-N-propyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The canonical SMILES for (4E)-4-(2,2,3,3,4,4,4-heptafluorobutanoylhydrazinylidene)-3-methyl-N-propyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide is CCCNC(=O)c1oc2c(c1C)/C(=N/NC(=O)C(F)(F)C(F)(F)C(F)(F)F)CCC2.
What is the InChIKey of (4E)-4-(2,2,3,3,4,4,4-heptafluorobutanoylhydrazinylidene)-3-methyl-N-propyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The InChIKey is RHPATSCLRWNUFK-JQAMDZJQSA-N. The full InChI is InChI=1S/C17H18F7N3O3/c1-3-7-25-13(28)12-8(2)11-9(5-4-6-10(11)30-12)26-27-14(29)15(18,19)16(20,21)17(22,23)24/h3-7H2,1-2H3,(H,25,28)(H,27,29)/b26-9+.
What are the key properties of (4E)-4-(2,2,3,3,4,4,4-heptafluorobutanoylhydrazinylidene)-3-methyl-N-propyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
(4E)-4-(2,2,3,3,4,4,4-heptafluorobutanoylhydrazinylidene)-3-methyl-N-propyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide has a molecular weight of 445.34 g/mol, XLogP of 3.72, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-(2,2,3,3,4,4,4-heptafluorobutanoylhydrazinylidene)-3-methyl-N-propyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide is sourced from PubChem (CID 19160982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).