2,2,2-trifluoroethyl 2-diazo-2-phenylacetate

C10H7F3N2O2 — CID 164665184

IUPAC2,2,2-trifluoroethyl 2-diazo-2-phenylacetate
SMILES[N-]=[N+]=C(C(=O)OCC(F)(F)F)c1ccccc1
InChIInChI=1S/C10H7F3N2O2/c11-10(12,13)6-17-9(16)8(15-14)7-4-2-1-3-5-7/h1-5H,6H2
InChIKeyHIMBMDGWSWUCJK-UHFFFAOYSA-N
MW244.17 g/mol
LogP1.81
Rot. Bonds3

About 2,2,2-trifluoroethyl 2-diazo-2-phenylacetate

2,2,2-trifluoroethyl 2-diazo-2-phenylacetate (PubChem CID 164665184) has the molecular formula C10H7F3N2O2 and a molecular weight of 244.17 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 2-diazo-2-phenylacetate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 2-diazo-2-phenylacetate
PubChem CID164665184
Molecular FormulaC10H7F3N2O2
Molecular Weight244.17 g/mol
Exact Mass244.05
IUPAC Name2,2,2-trifluoroethyl 2-diazo-2-phenylacetate
SMILES[N-]=[N+]=C(C(=O)OCC(F)(F)F)c1ccccc1
InChIInChI=1S/C10H7F3N2O2/c11-10(12,13)6-17-9(16)8(15-14)7-4-2-1-3-5-7/h1-5H,6H2
InChIKeyHIMBMDGWSWUCJK-UHFFFAOYSA-N
XLogP1.81
TPSA62.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.17
LogP ≤ 51.81
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

5(2H)-Oxazolone, 4-phenyl-2-(trifluoromethyl)-
CID 2740931
Benzeneacetic acid, alpha-diazo-, methyl ester
CID 53436974
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 2,2,2-trifluoroethyl 2-diazo-2-phenylacetate?
The IUPAC name of 2,2,2-trifluoroethyl 2-diazo-2-phenylacetate (CID 164665184) is 2,2,2-trifluoroethyl 2-diazo-2-phenylacetate.
What is the SMILES notation for 2,2,2-trifluoroethyl 2-diazo-2-phenylacetate?
The canonical SMILES for 2,2,2-trifluoroethyl 2-diazo-2-phenylacetate is [N-]=[N+]=C(C(=O)OCC(F)(F)F)c1ccccc1.
What is the InChIKey of 2,2,2-trifluoroethyl 2-diazo-2-phenylacetate?
The InChIKey is HIMBMDGWSWUCJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F3N2O2/c11-10(12,13)6-17-9(16)8(15-14)7-4-2-1-3-5-7/h1-5H,6H2.
What are the key properties of 2,2,2-trifluoroethyl 2-diazo-2-phenylacetate?
2,2,2-trifluoroethyl 2-diazo-2-phenylacetate has a molecular weight of 244.17 g/mol, XLogP of 1.81, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 2-diazo-2-phenylacetate is sourced from PubChem (CID 164665184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).