4-[4-[4-(azidomethyl)triazol-1-yl]-2-fluorophenyl]morpholine

C13H14FN7O — CID 10125565

IUPAC4-[4-[4-(azidomethyl)triazol-1-yl]-2-fluorophenyl]morpholine
SMILES[N-]=[N+]=NCc1cn(-c2ccc(N3CCOCC3)c(F)c2)nn1
InChIInChI=1S/C13H14FN7O/c14-12-7-11(21-9-10(17-19-21)8-16-18-15)1-2-13(12)20-3-5-22-6-4-20/h1-2,7,9H,3-6,8H2
InChIKeyYILJTQBWVKFZOU-UHFFFAOYSA-N
MW303.30 g/mol
LogP2.05
Rot. Bonds4

About 4-[4-[4-(azidomethyl)triazol-1-yl]-2-fluorophenyl]morpholine

4-[4-[4-(azidomethyl)triazol-1-yl]-2-fluorophenyl]morpholine (PubChem CID 10125565) has the molecular formula C13H14FN7O and a molecular weight of 303.30 g/mol. Its IUPAC name is 4-[4-[4-(azidomethyl)triazol-1-yl]-2-fluorophenyl]morpholine.

Molecular Properties

Compound Name4-[4-[4-(azidomethyl)triazol-1-yl]-2-fluorophenyl]morpholine
PubChem CID10125565
Molecular FormulaC13H14FN7O
Molecular Weight303.30 g/mol
Exact Mass303.12
IUPAC Name4-[4-[4-(azidomethyl)triazol-1-yl]-2-fluorophenyl]morpholine
SMILES[N-]=[N+]=NCc1cn(-c2ccc(N3CCOCC3)c(F)c2)nn1
InChIInChI=1S/C13H14FN7O/c14-12-7-11(21-9-10(17-19-21)8-16-18-15)1-2-13(12)20-3-5-22-6-4-20/h1-2,7,9H,3-6,8H2
InChIKeyYILJTQBWVKFZOU-UHFFFAOYSA-N
XLogP2.05
TPSA91.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.30
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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 4-[4-[4-(azidomethyl)triazol-1-yl]-2-fluorophenyl]morpholine?
The IUPAC name of 4-[4-[4-(azidomethyl)triazol-1-yl]-2-fluorophenyl]morpholine (CID 10125565) is 4-[4-[4-(azidomethyl)triazol-1-yl]-2-fluorophenyl]morpholine.
What is the SMILES notation for 4-[4-[4-(azidomethyl)triazol-1-yl]-2-fluorophenyl]morpholine?
The canonical SMILES for 4-[4-[4-(azidomethyl)triazol-1-yl]-2-fluorophenyl]morpholine is [N-]=[N+]=NCc1cn(-c2ccc(N3CCOCC3)c(F)c2)nn1.
What is the InChIKey of 4-[4-[4-(azidomethyl)triazol-1-yl]-2-fluorophenyl]morpholine?
The InChIKey is YILJTQBWVKFZOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN7O/c14-12-7-11(21-9-10(17-19-21)8-16-18-15)1-2-13(12)20-3-5-22-6-4-20/h1-2,7,9H,3-6,8H2.
What are the key properties of 4-[4-[4-(azidomethyl)triazol-1-yl]-2-fluorophenyl]morpholine?
4-[4-[4-(azidomethyl)triazol-1-yl]-2-fluorophenyl]morpholine has a molecular weight of 303.30 g/mol, XLogP of 2.05, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(azidomethyl)triazol-1-yl]-2-fluorophenyl]morpholine is sourced from PubChem (CID 10125565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).