benzyl 2-diazo-3,3,3-trifluoropropanoate

C10H7F3N2O2 — CID 164675538

IUPACbenzyl 2-diazo-3,3,3-trifluoropropanoate
SMILES[N-]=[N+]=C(C(=O)OCc1ccccc1)C(F)(F)F
InChIInChI=1S/C10H7F3N2O2/c11-10(12,13)8(15-14)9(16)17-6-7-4-2-1-3-5-7/h1-5H,6H2
InChIKeyPRXMLLYQXAWUND-UHFFFAOYSA-N
MW244.17 g/mol
LogP1.96
Rot. Bonds3

About benzyl 2-diazo-3,3,3-trifluoropropanoate

benzyl 2-diazo-3,3,3-trifluoropropanoate (PubChem CID 164675538) has the molecular formula C10H7F3N2O2 and a molecular weight of 244.17 g/mol. Its IUPAC name is benzyl 2-diazo-3,3,3-trifluoropropanoate.

Molecular Properties

Compound Namebenzyl 2-diazo-3,3,3-trifluoropropanoate
PubChem CID164675538
Molecular FormulaC10H7F3N2O2
Molecular Weight244.17 g/mol
Exact Mass244.05
IUPAC Namebenzyl 2-diazo-3,3,3-trifluoropropanoate
SMILES[N-]=[N+]=C(C(=O)OCc1ccccc1)C(F)(F)F
InChIInChI=1S/C10H7F3N2O2/c11-10(12,13)8(15-14)9(16)17-6-7-4-2-1-3-5-7/h1-5H,6H2
InChIKeyPRXMLLYQXAWUND-UHFFFAOYSA-N
XLogP1.96
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 ≤ 51.96
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 benzyl 2-diazo-3,3,3-trifluoropropanoate?
The IUPAC name of benzyl 2-diazo-3,3,3-trifluoropropanoate (CID 164675538) is benzyl 2-diazo-3,3,3-trifluoropropanoate.
What is the SMILES notation for benzyl 2-diazo-3,3,3-trifluoropropanoate?
The canonical SMILES for benzyl 2-diazo-3,3,3-trifluoropropanoate is [N-]=[N+]=C(C(=O)OCc1ccccc1)C(F)(F)F.
What is the InChIKey of benzyl 2-diazo-3,3,3-trifluoropropanoate?
The InChIKey is PRXMLLYQXAWUND-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F3N2O2/c11-10(12,13)8(15-14)9(16)17-6-7-4-2-1-3-5-7/h1-5H,6H2.
What are the key properties of benzyl 2-diazo-3,3,3-trifluoropropanoate?
benzyl 2-diazo-3,3,3-trifluoropropanoate has a molecular weight of 244.17 g/mol, XLogP of 1.96, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-diazo-3,3,3-trifluoropropanoate is sourced from PubChem (CID 164675538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).