2-[(tert-butyldiazenyl)methyl]-1,1,1-trifluorononan-2-ol

C14H27F3N2O — CID 162538984

IUPAC2-[(tert-butyldiazenyl)methyl]-1,1,1-trifluorononan-2-ol
SMILESCCCCCCCC(O)(C/N=N/C(C)(C)C)C(F)(F)F
InChIInChI=1S/C14H27F3N2O/c1-5-6-7-8-9-10-13(20,14(15,16)17)11-18-19-12(2,3)4/h20H,5-11H2,1-4H3/b19-18+
InChIKeyMDOWIZCIDNCHGJ-VHEBQXMUSA-N
MW296.38 g/mol
LogP4.89
Rot. Bonds8

About 2-[(tert-butyldiazenyl)methyl]-1,1,1-trifluorononan-2-ol

2-[(tert-butyldiazenyl)methyl]-1,1,1-trifluorononan-2-ol (PubChem CID 162538984) has the molecular formula C14H27F3N2O and a molecular weight of 296.38 g/mol. Its IUPAC name is 2-[(tert-butyldiazenyl)methyl]-1,1,1-trifluorononan-2-ol.

Molecular Properties

Compound Name2-[(tert-butyldiazenyl)methyl]-1,1,1-trifluorononan-2-ol
PubChem CID162538984
Molecular FormulaC14H27F3N2O
Molecular Weight296.38 g/mol
Exact Mass296.21
IUPAC Name2-[(tert-butyldiazenyl)methyl]-1,1,1-trifluorononan-2-ol
SMILESCCCCCCCC(O)(C/N=N/C(C)(C)C)C(F)(F)F
InChIInChI=1S/C14H27F3N2O/c1-5-6-7-8-9-10-13(20,14(15,16)17)11-18-19-12(2,3)4/h20H,5-11H2,1-4H3/b19-18+
InChIKeyMDOWIZCIDNCHGJ-VHEBQXMUSA-N
XLogP4.89
TPSA44.95 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.38
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(tert-butyldiazenyl)methyl]-1,1,1-trifluorononan-2-ol?
The IUPAC name of 2-[(tert-butyldiazenyl)methyl]-1,1,1-trifluorononan-2-ol (CID 162538984) is 2-[(tert-butyldiazenyl)methyl]-1,1,1-trifluorononan-2-ol.
What is the SMILES notation for 2-[(tert-butyldiazenyl)methyl]-1,1,1-trifluorononan-2-ol?
The canonical SMILES for 2-[(tert-butyldiazenyl)methyl]-1,1,1-trifluorononan-2-ol is CCCCCCCC(O)(C/N=N/C(C)(C)C)C(F)(F)F.
What is the InChIKey of 2-[(tert-butyldiazenyl)methyl]-1,1,1-trifluorononan-2-ol?
The InChIKey is MDOWIZCIDNCHGJ-VHEBQXMUSA-N. The full InChI is InChI=1S/C14H27F3N2O/c1-5-6-7-8-9-10-13(20,14(15,16)17)11-18-19-12(2,3)4/h20H,5-11H2,1-4H3/b19-18+.
What are the key properties of 2-[(tert-butyldiazenyl)methyl]-1,1,1-trifluorononan-2-ol?
2-[(tert-butyldiazenyl)methyl]-1,1,1-trifluorononan-2-ol has a molecular weight of 296.38 g/mol, XLogP of 4.89, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(tert-butyldiazenyl)methyl]-1,1,1-trifluorononan-2-ol is sourced from PubChem (CID 162538984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).