2-(azidomethyl)-4-(dimethoxymethyl)-1-fluorobenzene

C10H12FN3O2 — CID 22493925

IUPAC2-(azidomethyl)-4-(dimethoxymethyl)-1-fluorobenzene
SMILESCOC(OC)c1ccc(F)c(CN=[N+]=[N-])c1
InChIInChI=1S/C10H12FN3O2/c1-15-10(16-2)7-3-4-9(11)8(5-7)6-13-14-12/h3-5,10H,6H2,1-2H3
InChIKeyRGMUPTAPFDAOFQ-UHFFFAOYSA-N
MW225.22 g/mol
LogP2.93
Rot. Bonds5

About 2-(azidomethyl)-4-(dimethoxymethyl)-1-fluorobenzene

2-(azidomethyl)-4-(dimethoxymethyl)-1-fluorobenzene (PubChem CID 22493925) has the molecular formula C10H12FN3O2 and a molecular weight of 225.22 g/mol. Its IUPAC name is 2-(azidomethyl)-4-(dimethoxymethyl)-1-fluorobenzene.

Molecular Properties

Compound Name2-(azidomethyl)-4-(dimethoxymethyl)-1-fluorobenzene
PubChem CID22493925
Molecular FormulaC10H12FN3O2
Molecular Weight225.22 g/mol
Exact Mass225.09
IUPAC Name2-(azidomethyl)-4-(dimethoxymethyl)-1-fluorobenzene
SMILESCOC(OC)c1ccc(F)c(CN=[N+]=[N-])c1
InChIInChI=1S/C10H12FN3O2/c1-15-10(16-2)7-3-4-9(11)8(5-7)6-13-14-12/h3-5,10H,6H2,1-2H3
InChIKeyRGMUPTAPFDAOFQ-UHFFFAOYSA-N
XLogP2.93
TPSA67.22 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.22
LogP ≤ 52.93
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': 'het-C-het_not_in_ring', '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-(azidomethyl)-4-(dimethoxymethyl)-1-fluorobenzene?
The IUPAC name of 2-(azidomethyl)-4-(dimethoxymethyl)-1-fluorobenzene (CID 22493925) is 2-(azidomethyl)-4-(dimethoxymethyl)-1-fluorobenzene.
What is the SMILES notation for 2-(azidomethyl)-4-(dimethoxymethyl)-1-fluorobenzene?
The canonical SMILES for 2-(azidomethyl)-4-(dimethoxymethyl)-1-fluorobenzene is COC(OC)c1ccc(F)c(CN=[N+]=[N-])c1.
What is the InChIKey of 2-(azidomethyl)-4-(dimethoxymethyl)-1-fluorobenzene?
The InChIKey is RGMUPTAPFDAOFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12FN3O2/c1-15-10(16-2)7-3-4-9(11)8(5-7)6-13-14-12/h3-5,10H,6H2,1-2H3.
What are the key properties of 2-(azidomethyl)-4-(dimethoxymethyl)-1-fluorobenzene?
2-(azidomethyl)-4-(dimethoxymethyl)-1-fluorobenzene has a molecular weight of 225.22 g/mol, XLogP of 2.93, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azidomethyl)-4-(dimethoxymethyl)-1-fluorobenzene is sourced from PubChem (CID 22493925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).