4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononyl)benzoyl azide

C16H4F19N3O — CID 71329747

IUPAC4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononyl)benzoyl azide
SMILES[N-]=[N+]=NC(=O)c1ccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C16H4F19N3O/c17-8(18,6-3-1-5(2-4-6)7(39)37-38-36)9(19,20)10(21,22)11(23,24)12(25,26)13(27,28)14(29,30)15(31,32)16(33,34)35/h1-4H
InChIKeyUPIFAZUWDVJBEO-UHFFFAOYSA-N
MW615.19 g/mol
LogP8.24
Rot. Bonds9

About 4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononyl)benzoyl azide

4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononyl)benzoyl azide (PubChem CID 71329747) has the molecular formula C16H4F19N3O and a molecular weight of 615.19 g/mol. Its IUPAC name is 4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononyl)benzoyl azide.

Molecular Properties

Compound Name4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononyl)benzoyl azide
PubChem CID71329747
Molecular FormulaC16H4F19N3O
Molecular Weight615.19 g/mol
Exact Mass615.01
IUPAC Name4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononyl)benzoyl azide
SMILES[N-]=[N+]=NC(=O)c1ccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1
InChIInChI=1S/C16H4F19N3O/c17-8(18,6-3-1-5(2-4-6)7(39)37-38-36)9(19,20)10(21,22)11(23,24)12(25,26)13(27,28)14(29,30)15(31,32)16(33,34)35/h1-4H
InChIKeyUPIFAZUWDVJBEO-UHFFFAOYSA-N
XLogP8.24
TPSA65.83 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.19
LogP ≤ 58.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononyl)benzoyl azide?
The IUPAC name of 4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononyl)benzoyl azide (CID 71329747) is 4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononyl)benzoyl azide.
What is the SMILES notation for 4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononyl)benzoyl azide?
The canonical SMILES for 4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononyl)benzoyl azide is [N-]=[N+]=NC(=O)c1ccc(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc1.
What is the InChIKey of 4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononyl)benzoyl azide?
The InChIKey is UPIFAZUWDVJBEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H4F19N3O/c17-8(18,6-3-1-5(2-4-6)7(39)37-38-36)9(19,20)10(21,22)11(23,24)12(25,26)13(27,28)14(29,30)15(31,32)16(33,34)35/h1-4H.
What are the key properties of 4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononyl)benzoyl azide?
4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononyl)benzoyl azide has a molecular weight of 615.19 g/mol, XLogP of 8.24, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-nonadecafluorononyl)benzoyl azide is sourced from PubChem (CID 71329747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).