tert-butyl 2-diazo-2-[3-(trifluoromethyl)phenyl]acetate

C13H13F3N2O2 — CID 162411422

IUPACtert-butyl 2-diazo-2-[3-(trifluoromethyl)phenyl]acetate
SMILESCC(C)(C)OC(=O)C(=[N+]=[N-])c1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H13F3N2O2/c1-12(2,3)20-11(19)10(18-17)8-5-4-6-9(7-8)13(14,15)16/h4-7H,1-3H3
InChIKeyWUKPIEKIJHAQAR-UHFFFAOYSA-N
MW286.25 g/mol
LogP3.07
Rot. Bonds2

About tert-butyl 2-diazo-2-[3-(trifluoromethyl)phenyl]acetate

tert-butyl 2-diazo-2-[3-(trifluoromethyl)phenyl]acetate (PubChem CID 162411422) has the molecular formula C13H13F3N2O2 and a molecular weight of 286.25 g/mol. Its IUPAC name is tert-butyl 2-diazo-2-[3-(trifluoromethyl)phenyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-diazo-2-[3-(trifluoromethyl)phenyl]acetate
PubChem CID162411422
Molecular FormulaC13H13F3N2O2
Molecular Weight286.25 g/mol
Exact Mass286.09
IUPAC Nametert-butyl 2-diazo-2-[3-(trifluoromethyl)phenyl]acetate
SMILESCC(C)(C)OC(=O)C(=[N+]=[N-])c1cccc(C(F)(F)F)c1
InChIInChI=1S/C13H13F3N2O2/c1-12(2,3)20-11(19)10(18-17)8-5-4-6-9(7-8)13(14,15)16/h4-7H,1-3H3
InChIKeyWUKPIEKIJHAQAR-UHFFFAOYSA-N
XLogP3.07
TPSA62.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.25
LogP ≤ 53.07
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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Related Compounds

Benzeneacetic acid, alpha-diazo-, methyl ester
CID 53436974
methyl (2Z)-2-hydroxyimino-2-[3-[(Z)-N-hydroxy-C-methoxycarbonylcarbonimidoyl]phenyl]acetate
CID 44446348
Methyl 2-diazo-2-[3-(trifluoromethyl)phenyl]acetate
CID 72824273
Methyl 2-diazo-2-(2-fluorophenyl)acetate
CID 73062244
4-(Trifluoromethyl)phenyldiazoacetic acid methyl ester
CID 73115612
Methyl 2-diazo-2-(4-fluorophenyl)acetate
CID 74073861
Tert-butyl 2-diazo-2-[4-(trifluoromethyl)phenyl]acetate
CID 74080449
ethyl (2E)-2-diazo-2-[4-(trifluoromethyl)phenyl]acetate
CID 101885738
Tert-butyl 2-diazo-2-(2-fluorophenyl)acetate
CID 125496707
Tert-butyl 2-diazo-2-(4-fluorophenyl)acetate
CID 135797330
Methyl 2-diazo-2-(3-fluorophenyl)acetate
CID 137292069
Ethyl 2-diazo-2-(4-fluorophenyl)acetate
CID 137300605

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-diazo-2-[3-(trifluoromethyl)phenyl]acetate?
The IUPAC name of tert-butyl 2-diazo-2-[3-(trifluoromethyl)phenyl]acetate (CID 162411422) is tert-butyl 2-diazo-2-[3-(trifluoromethyl)phenyl]acetate.
What is the SMILES notation for tert-butyl 2-diazo-2-[3-(trifluoromethyl)phenyl]acetate?
The canonical SMILES for tert-butyl 2-diazo-2-[3-(trifluoromethyl)phenyl]acetate is CC(C)(C)OC(=O)C(=[N+]=[N-])c1cccc(C(F)(F)F)c1.
What is the InChIKey of tert-butyl 2-diazo-2-[3-(trifluoromethyl)phenyl]acetate?
The InChIKey is WUKPIEKIJHAQAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2O2/c1-12(2,3)20-11(19)10(18-17)8-5-4-6-9(7-8)13(14,15)16/h4-7H,1-3H3.
What are the key properties of tert-butyl 2-diazo-2-[3-(trifluoromethyl)phenyl]acetate?
tert-butyl 2-diazo-2-[3-(trifluoromethyl)phenyl]acetate has a molecular weight of 286.25 g/mol, XLogP of 3.07, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-diazo-2-[3-(trifluoromethyl)phenyl]acetate is sourced from PubChem (CID 162411422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).