(3-azido-2-fluoro-2-methylpropoxy)methylbenzene

C11H14FN3O — CID 126688257

IUPAC(3-azido-2-fluoro-2-methylpropoxy)methylbenzene
SMILESCC(F)(CN=[N+]=[N-])COCc1ccccc1
InChIInChI=1S/C11H14FN3O/c1-11(12,8-14-15-13)9-16-7-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3
InChIKeyFQUDQUBUCYIJIJ-UHFFFAOYSA-N
MW223.25 g/mol
LogP3.24
Rot. Bonds6

About (3-azido-2-fluoro-2-methylpropoxy)methylbenzene

(3-azido-2-fluoro-2-methylpropoxy)methylbenzene (PubChem CID 126688257) has the molecular formula C11H14FN3O and a molecular weight of 223.25 g/mol. Its IUPAC name is (3-azido-2-fluoro-2-methylpropoxy)methylbenzene.

Molecular Properties

Compound Name(3-azido-2-fluoro-2-methylpropoxy)methylbenzene
PubChem CID126688257
Molecular FormulaC11H14FN3O
Molecular Weight223.25 g/mol
Exact Mass223.11
IUPAC Name(3-azido-2-fluoro-2-methylpropoxy)methylbenzene
SMILESCC(F)(CN=[N+]=[N-])COCc1ccccc1
InChIInChI=1S/C11H14FN3O/c1-11(12,8-14-15-13)9-16-7-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3
InChIKeyFQUDQUBUCYIJIJ-UHFFFAOYSA-N
XLogP3.24
TPSA57.99 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.25
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (3-azido-2-fluoro-2-methylpropoxy)methylbenzene?
The IUPAC name of (3-azido-2-fluoro-2-methylpropoxy)methylbenzene (CID 126688257) is (3-azido-2-fluoro-2-methylpropoxy)methylbenzene.
What is the SMILES notation for (3-azido-2-fluoro-2-methylpropoxy)methylbenzene?
The canonical SMILES for (3-azido-2-fluoro-2-methylpropoxy)methylbenzene is CC(F)(CN=[N+]=[N-])COCc1ccccc1.
What is the InChIKey of (3-azido-2-fluoro-2-methylpropoxy)methylbenzene?
The InChIKey is FQUDQUBUCYIJIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FN3O/c1-11(12,8-14-15-13)9-16-7-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3.
What are the key properties of (3-azido-2-fluoro-2-methylpropoxy)methylbenzene?
(3-azido-2-fluoro-2-methylpropoxy)methylbenzene has a molecular weight of 223.25 g/mol, XLogP of 3.24, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-azido-2-fluoro-2-methylpropoxy)methylbenzene is sourced from PubChem (CID 126688257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).