methyl 2-diazo-2-[4-(trifluoromethyl)phenyl]acetate

C10H7F3N2O2 — CID 73115612

IUPACmethyl 2-diazo-2-[4-(trifluoromethyl)phenyl]acetate
SMILESCOC(=O)C(=[N+]=[N-])c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C10H7F3N2O2/c1-17-9(16)8(15-14)6-2-4-7(5-3-6)10(11,12)13/h2-5H,1H3
InChIKeyKATXUAGDCRZVPY-UHFFFAOYSA-N
MW244.17 g/mol
LogP1.90
Rot. Bonds2

About methyl 2-diazo-2-[4-(trifluoromethyl)phenyl]acetate

methyl 2-diazo-2-[4-(trifluoromethyl)phenyl]acetate (PubChem CID 73115612) has the molecular formula C10H7F3N2O2 and a molecular weight of 244.17 g/mol. Its IUPAC name is methyl 2-diazo-2-[4-(trifluoromethyl)phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-diazo-2-[4-(trifluoromethyl)phenyl]acetate
PubChem CID73115612
Molecular FormulaC10H7F3N2O2
Molecular Weight244.17 g/mol
Exact Mass244.05
IUPAC Namemethyl 2-diazo-2-[4-(trifluoromethyl)phenyl]acetate
SMILESCOC(=O)C(=[N+]=[N-])c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C10H7F3N2O2/c1-17-9(16)8(15-14)6-2-4-7(5-3-6)10(11,12)13/h2-5H,1H3
InChIKeyKATXUAGDCRZVPY-UHFFFAOYSA-N
XLogP1.90
TPSA62.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.17
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-[4-(trifluoromethyl)phenyl]acetate?
The IUPAC name of methyl 2-diazo-2-[4-(trifluoromethyl)phenyl]acetate (CID 73115612) is methyl 2-diazo-2-[4-(trifluoromethyl)phenyl]acetate.
What is the SMILES notation for methyl 2-diazo-2-[4-(trifluoromethyl)phenyl]acetate?
The canonical SMILES for methyl 2-diazo-2-[4-(trifluoromethyl)phenyl]acetate is COC(=O)C(=[N+]=[N-])c1ccc(C(F)(F)F)cc1.
What is the InChIKey of methyl 2-diazo-2-[4-(trifluoromethyl)phenyl]acetate?
The InChIKey is KATXUAGDCRZVPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F3N2O2/c1-17-9(16)8(15-14)6-2-4-7(5-3-6)10(11,12)13/h2-5H,1H3.
What are the key properties of methyl 2-diazo-2-[4-(trifluoromethyl)phenyl]acetate?
methyl 2-diazo-2-[4-(trifluoromethyl)phenyl]acetate has a molecular weight of 244.17 g/mol, XLogP of 1.90, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-diazo-2-[4-(trifluoromethyl)phenyl]acetate is sourced from PubChem (CID 73115612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).