methyl 2-azido-4,4,4-trifluoro-2-phenylbutanoate

C11H10F3N3O2 — CID 166443326

IUPACmethyl 2-azido-4,4,4-trifluoro-2-phenylbutanoate
SMILESCOC(=O)C(CC(F)(F)F)(N=[N+]=[N-])c1ccccc1
InChIInChI=1S/C11H10F3N3O2/c1-19-9(18)10(16-17-15,7-11(12,13)14)8-5-3-2-4-6-8/h2-6H,7H2,1H3
InChIKeyRUJKOELBKBOSTJ-UHFFFAOYSA-N
MW273.21 g/mol
LogP3.32
Rot. Bonds4

About methyl 2-azido-4,4,4-trifluoro-2-phenylbutanoate

methyl 2-azido-4,4,4-trifluoro-2-phenylbutanoate (PubChem CID 166443326) has the molecular formula C11H10F3N3O2 and a molecular weight of 273.21 g/mol. Its IUPAC name is methyl 2-azido-4,4,4-trifluoro-2-phenylbutanoate.

Molecular Properties

Compound Namemethyl 2-azido-4,4,4-trifluoro-2-phenylbutanoate
PubChem CID166443326
Molecular FormulaC11H10F3N3O2
Molecular Weight273.21 g/mol
Exact Mass273.07
IUPAC Namemethyl 2-azido-4,4,4-trifluoro-2-phenylbutanoate
SMILESCOC(=O)C(CC(F)(F)F)(N=[N+]=[N-])c1ccccc1
InChIInChI=1S/C11H10F3N3O2/c1-19-9(18)10(16-17-15,7-11(12,13)14)8-5-3-2-4-6-8/h2-6H,7H2,1H3
InChIKeyRUJKOELBKBOSTJ-UHFFFAOYSA-N
XLogP3.32
TPSA75.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.21
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-azido-4,4,4-trifluoro-2-phenylbutanoate?
The IUPAC name of methyl 2-azido-4,4,4-trifluoro-2-phenylbutanoate (CID 166443326) is methyl 2-azido-4,4,4-trifluoro-2-phenylbutanoate.
What is the SMILES notation for methyl 2-azido-4,4,4-trifluoro-2-phenylbutanoate?
The canonical SMILES for methyl 2-azido-4,4,4-trifluoro-2-phenylbutanoate is COC(=O)C(CC(F)(F)F)(N=[N+]=[N-])c1ccccc1.
What is the InChIKey of methyl 2-azido-4,4,4-trifluoro-2-phenylbutanoate?
The InChIKey is RUJKOELBKBOSTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F3N3O2/c1-19-9(18)10(16-17-15,7-11(12,13)14)8-5-3-2-4-6-8/h2-6H,7H2,1H3.
What are the key properties of methyl 2-azido-4,4,4-trifluoro-2-phenylbutanoate?
methyl 2-azido-4,4,4-trifluoro-2-phenylbutanoate has a molecular weight of 273.21 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-azido-4,4,4-trifluoro-2-phenylbutanoate is sourced from PubChem (CID 166443326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).