2,2,2-trifluoroethyl 2-(4-bromophenyl)-2-diazoacetate

C10H6BrF3N2O2 — CID 137253372

IUPAC2,2,2-trifluoroethyl 2-(4-bromophenyl)-2-diazoacetate
SMILES[N-]=[N+]=C(C(=O)OCC(F)(F)F)c1ccc(Br)cc1
InChIInChI=1S/C10H6BrF3N2O2/c11-7-3-1-6(2-4-7)8(16-15)9(17)18-5-10(12,13)14/h1-4H,5H2
InChIKeyZTWANNZHVXMQMW-UHFFFAOYSA-N
MW323.07 g/mol
LogP2.57
Rot. Bonds3

About 2,2,2-trifluoroethyl 2-(4-bromophenyl)-2-diazoacetate

2,2,2-trifluoroethyl 2-(4-bromophenyl)-2-diazoacetate (PubChem CID 137253372) has the molecular formula C10H6BrF3N2O2 and a molecular weight of 323.07 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 2-(4-bromophenyl)-2-diazoacetate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 2-(4-bromophenyl)-2-diazoacetate
PubChem CID137253372
Molecular FormulaC10H6BrF3N2O2
Molecular Weight323.07 g/mol
Exact Mass321.96
IUPAC Name2,2,2-trifluoroethyl 2-(4-bromophenyl)-2-diazoacetate
SMILES[N-]=[N+]=C(C(=O)OCC(F)(F)F)c1ccc(Br)cc1
InChIInChI=1S/C10H6BrF3N2O2/c11-7-3-1-6(2-4-7)8(16-15)9(17)18-5-10(12,13)14/h1-4H,5H2
InChIKeyZTWANNZHVXMQMW-UHFFFAOYSA-N
XLogP2.57
TPSA62.70 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.07
LogP ≤ 52.57
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 2,2,2-trifluoroethyl 2-(4-bromophenyl)-2-diazoacetate?
The IUPAC name of 2,2,2-trifluoroethyl 2-(4-bromophenyl)-2-diazoacetate (CID 137253372) is 2,2,2-trifluoroethyl 2-(4-bromophenyl)-2-diazoacetate.
What is the SMILES notation for 2,2,2-trifluoroethyl 2-(4-bromophenyl)-2-diazoacetate?
The canonical SMILES for 2,2,2-trifluoroethyl 2-(4-bromophenyl)-2-diazoacetate is [N-]=[N+]=C(C(=O)OCC(F)(F)F)c1ccc(Br)cc1.
What is the InChIKey of 2,2,2-trifluoroethyl 2-(4-bromophenyl)-2-diazoacetate?
The InChIKey is ZTWANNZHVXMQMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6BrF3N2O2/c11-7-3-1-6(2-4-7)8(16-15)9(17)18-5-10(12,13)14/h1-4H,5H2.
What are the key properties of 2,2,2-trifluoroethyl 2-(4-bromophenyl)-2-diazoacetate?
2,2,2-trifluoroethyl 2-(4-bromophenyl)-2-diazoacetate has a molecular weight of 323.07 g/mol, XLogP of 2.57, 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-(4-bromophenyl)-2-diazoacetate is sourced from PubChem (CID 137253372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).