methyl 2-diazo-2-[2-[3-(trifluoromethyl)benzoyl]phenyl]acetate

C17H11F3N2O3 — CID 137292064

IUPACmethyl 2-diazo-2-[2-[3-(trifluoromethyl)benzoyl]phenyl]acetate
SMILESCOC(=O)C(=[N+]=[N-])c1ccccc1C(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H11F3N2O3/c1-25-16(24)14(22-21)12-7-2-3-8-13(12)15(23)10-5-4-6-11(9-10)17(18,19)20/h2-9H,1H3
InChIKeyFLRFYKFZWOHEGG-UHFFFAOYSA-N
MW348.28 g/mol
LogP3.13
Rot. Bonds4

About methyl 2-diazo-2-[2-[3-(trifluoromethyl)benzoyl]phenyl]acetate

methyl 2-diazo-2-[2-[3-(trifluoromethyl)benzoyl]phenyl]acetate (PubChem CID 137292064) has the molecular formula C17H11F3N2O3 and a molecular weight of 348.28 g/mol. Its IUPAC name is methyl 2-diazo-2-[2-[3-(trifluoromethyl)benzoyl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-diazo-2-[2-[3-(trifluoromethyl)benzoyl]phenyl]acetate
PubChem CID137292064
Molecular FormulaC17H11F3N2O3
Molecular Weight348.28 g/mol
Exact Mass348.07
IUPAC Namemethyl 2-diazo-2-[2-[3-(trifluoromethyl)benzoyl]phenyl]acetate
SMILESCOC(=O)C(=[N+]=[N-])c1ccccc1C(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C17H11F3N2O3/c1-25-16(24)14(22-21)12-7-2-3-8-13(12)15(23)10-5-4-6-11(9-10)17(18,19)20/h2-9H,1H3
InChIKeyFLRFYKFZWOHEGG-UHFFFAOYSA-N
XLogP3.13
TPSA79.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.28
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', '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 methyl 2-diazo-2-[2-[3-(trifluoromethyl)benzoyl]phenyl]acetate?
The IUPAC name of methyl 2-diazo-2-[2-[3-(trifluoromethyl)benzoyl]phenyl]acetate (CID 137292064) is methyl 2-diazo-2-[2-[3-(trifluoromethyl)benzoyl]phenyl]acetate.
What is the SMILES notation for methyl 2-diazo-2-[2-[3-(trifluoromethyl)benzoyl]phenyl]acetate?
The canonical SMILES for methyl 2-diazo-2-[2-[3-(trifluoromethyl)benzoyl]phenyl]acetate is COC(=O)C(=[N+]=[N-])c1ccccc1C(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of methyl 2-diazo-2-[2-[3-(trifluoromethyl)benzoyl]phenyl]acetate?
The InChIKey is FLRFYKFZWOHEGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F3N2O3/c1-25-16(24)14(22-21)12-7-2-3-8-13(12)15(23)10-5-4-6-11(9-10)17(18,19)20/h2-9H,1H3.
What are the key properties of methyl 2-diazo-2-[2-[3-(trifluoromethyl)benzoyl]phenyl]acetate?
methyl 2-diazo-2-[2-[3-(trifluoromethyl)benzoyl]phenyl]acetate has a molecular weight of 348.28 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-diazo-2-[2-[3-(trifluoromethyl)benzoyl]phenyl]acetate is sourced from PubChem (CID 137292064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).