2-diazo-5-(4-fluorophenyl)-5-methylhexan-3-one

C13H15FN2O — CID 137278050

IUPAC2-diazo-5-(4-fluorophenyl)-5-methylhexan-3-one
SMILESCC(=[N+]=[N-])C(=O)CC(C)(C)c1ccc(F)cc1
InChIInChI=1S/C13H15FN2O/c1-9(16-15)12(17)8-13(2,3)10-4-6-11(14)7-5-10/h4-7H,8H2,1-3H3
InChIKeyZXNFJRYOQGMMGZ-UHFFFAOYSA-N
MW234.27 g/mol
LogP2.75
Rot. Bonds4

About 2-diazo-5-(4-fluorophenyl)-5-methylhexan-3-one

2-diazo-5-(4-fluorophenyl)-5-methylhexan-3-one (PubChem CID 137278050) has the molecular formula C13H15FN2O and a molecular weight of 234.27 g/mol. Its IUPAC name is 2-diazo-5-(4-fluorophenyl)-5-methylhexan-3-one.

Molecular Properties

Compound Name2-diazo-5-(4-fluorophenyl)-5-methylhexan-3-one
PubChem CID137278050
Molecular FormulaC13H15FN2O
Molecular Weight234.27 g/mol
Exact Mass234.12
IUPAC Name2-diazo-5-(4-fluorophenyl)-5-methylhexan-3-one
SMILESCC(=[N+]=[N-])C(=O)CC(C)(C)c1ccc(F)cc1
InChIInChI=1S/C13H15FN2O/c1-9(16-15)12(17)8-13(2,3)10-4-6-11(14)7-5-10/h4-7H,8H2,1-3H3
InChIKeyZXNFJRYOQGMMGZ-UHFFFAOYSA-N
XLogP2.75
TPSA53.47 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.27
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-diazo-5-(4-fluorophenyl)-5-methylhexan-3-one?
The IUPAC name of 2-diazo-5-(4-fluorophenyl)-5-methylhexan-3-one (CID 137278050) is 2-diazo-5-(4-fluorophenyl)-5-methylhexan-3-one.
What is the SMILES notation for 2-diazo-5-(4-fluorophenyl)-5-methylhexan-3-one?
The canonical SMILES for 2-diazo-5-(4-fluorophenyl)-5-methylhexan-3-one is CC(=[N+]=[N-])C(=O)CC(C)(C)c1ccc(F)cc1.
What is the InChIKey of 2-diazo-5-(4-fluorophenyl)-5-methylhexan-3-one?
The InChIKey is ZXNFJRYOQGMMGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O/c1-9(16-15)12(17)8-13(2,3)10-4-6-11(14)7-5-10/h4-7H,8H2,1-3H3.
What are the key properties of 2-diazo-5-(4-fluorophenyl)-5-methylhexan-3-one?
2-diazo-5-(4-fluorophenyl)-5-methylhexan-3-one has a molecular weight of 234.27 g/mol, XLogP of 2.75, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-diazo-5-(4-fluorophenyl)-5-methylhexan-3-one is sourced from PubChem (CID 137278050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).