methyl 2-[3-(azidomethyl)-5-fluorophenyl]acetate

C10H10FN3O2 — CID 162750275

IUPACmethyl 2-[3-(azidomethyl)-5-fluorophenyl]acetate
SMILESCOC(=O)Cc1cc(F)cc(CN=[N+]=[N-])c1
InChIInChI=1S/C10H10FN3O2/c1-16-10(15)5-7-2-8(6-13-14-12)4-9(11)3-7/h2-4H,5-6H2,1H3
InChIKeyKHAPBZQSJZURIE-UHFFFAOYSA-N
MW223.21 g/mol
LogP2.35
Rot. Bonds4

About methyl 2-[3-(azidomethyl)-5-fluorophenyl]acetate

methyl 2-[3-(azidomethyl)-5-fluorophenyl]acetate (PubChem CID 162750275) has the molecular formula C10H10FN3O2 and a molecular weight of 223.21 g/mol. Its IUPAC name is methyl 2-[3-(azidomethyl)-5-fluorophenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-(azidomethyl)-5-fluorophenyl]acetate
PubChem CID162750275
Molecular FormulaC10H10FN3O2
Molecular Weight223.21 g/mol
Exact Mass223.08
IUPAC Namemethyl 2-[3-(azidomethyl)-5-fluorophenyl]acetate
SMILESCOC(=O)Cc1cc(F)cc(CN=[N+]=[N-])c1
InChIInChI=1S/C10H10FN3O2/c1-16-10(15)5-7-2-8(6-13-14-12)4-9(11)3-7/h2-4H,5-6H2,1H3
InChIKeyKHAPBZQSJZURIE-UHFFFAOYSA-N
XLogP2.35
TPSA75.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.21
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', '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-[3-(azidomethyl)-5-fluorophenyl]acetate?
The IUPAC name of methyl 2-[3-(azidomethyl)-5-fluorophenyl]acetate (CID 162750275) is methyl 2-[3-(azidomethyl)-5-fluorophenyl]acetate.
What is the SMILES notation for methyl 2-[3-(azidomethyl)-5-fluorophenyl]acetate?
The canonical SMILES for methyl 2-[3-(azidomethyl)-5-fluorophenyl]acetate is COC(=O)Cc1cc(F)cc(CN=[N+]=[N-])c1.
What is the InChIKey of methyl 2-[3-(azidomethyl)-5-fluorophenyl]acetate?
The InChIKey is KHAPBZQSJZURIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10FN3O2/c1-16-10(15)5-7-2-8(6-13-14-12)4-9(11)3-7/h2-4H,5-6H2,1H3.
What are the key properties of methyl 2-[3-(azidomethyl)-5-fluorophenyl]acetate?
methyl 2-[3-(azidomethyl)-5-fluorophenyl]acetate has a molecular weight of 223.21 g/mol, XLogP of 2.35, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(azidomethyl)-5-fluorophenyl]acetate is sourced from PubChem (CID 162750275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).