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

C16H16F7N3O3 — CID 19160988

IUPAC(4E)-4-(2,2,3,3,4,4,4-heptafluorobutanoylhydrazinylidene)-N,N,3-trimethyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)N(C)C)oc2c1/C(=N/NC(=O)C(F)(F)C(F)(F)C(F)(F)F)CCC2
InChIInChI=1S/C16H16F7N3O3/c1-7-10-8(5-4-6-9(10)29-11(7)12(27)26(2)3)24-25-13(28)14(17,18)15(19,20)16(21,22)23/h4-6H2,1-3H3,(H,25,28)/b24-8+
InChIKeySCSPLLKXUIETES-KTZMUZOWSA-N
MW431.31 g/mol
LogP3.28
Rot. Bonds4

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

(4E)-4-(2,2,3,3,4,4,4-heptafluorobutanoylhydrazinylidene)-N,N,3-trimethyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide (PubChem CID 19160988) has the molecular formula C16H16F7N3O3 and a molecular weight of 431.31 g/mol. Its IUPAC name is (4E)-4-(2,2,3,3,4,4,4-heptafluorobutanoylhydrazinylidene)-N,N,3-trimethyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide.

Molecular Properties

Compound Name(4E)-4-(2,2,3,3,4,4,4-heptafluorobutanoylhydrazinylidene)-N,N,3-trimethyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
PubChem CID19160988
Molecular FormulaC16H16F7N3O3
Molecular Weight431.31 g/mol
Exact Mass431.11
IUPAC Name(4E)-4-(2,2,3,3,4,4,4-heptafluorobutanoylhydrazinylidene)-N,N,3-trimethyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide
SMILESCc1c(C(=O)N(C)C)oc2c1/C(=N/NC(=O)C(F)(F)C(F)(F)C(F)(F)F)CCC2
InChIInChI=1S/C16H16F7N3O3/c1-7-10-8(5-4-6-9(10)29-11(7)12(27)26(2)3)24-25-13(28)14(17,18)15(19,20)16(21,22)23/h4-6H2,1-3H3,(H,25,28)/b24-8+
InChIKeySCSPLLKXUIETES-KTZMUZOWSA-N
XLogP3.28
TPSA74.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.31
LogP ≤ 53.28
H-Bond Donors ≤ 51
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)-N,N,3-trimethyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The IUPAC name of (4E)-4-(2,2,3,3,4,4,4-heptafluorobutanoylhydrazinylidene)-N,N,3-trimethyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide (CID 19160988) is (4E)-4-(2,2,3,3,4,4,4-heptafluorobutanoylhydrazinylidene)-N,N,3-trimethyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide.
What is the SMILES notation for (4E)-4-(2,2,3,3,4,4,4-heptafluorobutanoylhydrazinylidene)-N,N,3-trimethyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The canonical SMILES for (4E)-4-(2,2,3,3,4,4,4-heptafluorobutanoylhydrazinylidene)-N,N,3-trimethyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide is Cc1c(C(=O)N(C)C)oc2c1/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)-N,N,3-trimethyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
The InChIKey is SCSPLLKXUIETES-KTZMUZOWSA-N. The full InChI is InChI=1S/C16H16F7N3O3/c1-7-10-8(5-4-6-9(10)29-11(7)12(27)26(2)3)24-25-13(28)14(17,18)15(19,20)16(21,22)23/h4-6H2,1-3H3,(H,25,28)/b24-8+.
What are the key properties of (4E)-4-(2,2,3,3,4,4,4-heptafluorobutanoylhydrazinylidene)-N,N,3-trimethyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide?
(4E)-4-(2,2,3,3,4,4,4-heptafluorobutanoylhydrazinylidene)-N,N,3-trimethyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide has a molecular weight of 431.31 g/mol, XLogP of 3.28, 4 rotatable bonds, 1 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)-N,N,3-trimethyl-6,7-dihydro-5H-1-benzofuran-2-carboxamide is sourced from PubChem (CID 19160988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).