4-azido-3-[(4-fluorophenyl)methoxy]-2,6-dimethyloxane

C14H18FN3O2 — CID 59913101

IUPAC4-azido-3-[(4-fluorophenyl)methoxy]-2,6-dimethyloxane
SMILESCC1CC(N=[N+]=[N-])C(OCc2ccc(F)cc2)C(C)O1
InChIInChI=1S/C14H18FN3O2/c1-9-7-13(17-18-16)14(10(2)20-9)19-8-11-3-5-12(15)6-4-11/h3-6,9-10,13-14H,7-8H2,1-2H3
InChIKeyWGJAKLPKYQNNTC-UHFFFAOYSA-N
MW279.31 g/mol
LogP3.59
Rot. Bonds4

About 4-azido-3-[(4-fluorophenyl)methoxy]-2,6-dimethyloxane

4-azido-3-[(4-fluorophenyl)methoxy]-2,6-dimethyloxane (PubChem CID 59913101) has the molecular formula C14H18FN3O2 and a molecular weight of 279.31 g/mol. Its IUPAC name is 4-azido-3-[(4-fluorophenyl)methoxy]-2,6-dimethyloxane.

Molecular Properties

Compound Name4-azido-3-[(4-fluorophenyl)methoxy]-2,6-dimethyloxane
PubChem CID59913101
Molecular FormulaC14H18FN3O2
Molecular Weight279.31 g/mol
Exact Mass279.14
IUPAC Name4-azido-3-[(4-fluorophenyl)methoxy]-2,6-dimethyloxane
SMILESCC1CC(N=[N+]=[N-])C(OCc2ccc(F)cc2)C(C)O1
InChIInChI=1S/C14H18FN3O2/c1-9-7-13(17-18-16)14(10(2)20-9)19-8-11-3-5-12(15)6-4-11/h3-6,9-10,13-14H,7-8H2,1-2H3
InChIKeyWGJAKLPKYQNNTC-UHFFFAOYSA-N
XLogP3.59
TPSA67.22 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.31
LogP ≤ 53.59
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 4-azido-3-[(4-fluorophenyl)methoxy]-2,6-dimethyloxane?
The IUPAC name of 4-azido-3-[(4-fluorophenyl)methoxy]-2,6-dimethyloxane (CID 59913101) is 4-azido-3-[(4-fluorophenyl)methoxy]-2,6-dimethyloxane.
What is the SMILES notation for 4-azido-3-[(4-fluorophenyl)methoxy]-2,6-dimethyloxane?
The canonical SMILES for 4-azido-3-[(4-fluorophenyl)methoxy]-2,6-dimethyloxane is CC1CC(N=[N+]=[N-])C(OCc2ccc(F)cc2)C(C)O1.
What is the InChIKey of 4-azido-3-[(4-fluorophenyl)methoxy]-2,6-dimethyloxane?
The InChIKey is WGJAKLPKYQNNTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18FN3O2/c1-9-7-13(17-18-16)14(10(2)20-9)19-8-11-3-5-12(15)6-4-11/h3-6,9-10,13-14H,7-8H2,1-2H3.
What are the key properties of 4-azido-3-[(4-fluorophenyl)methoxy]-2,6-dimethyloxane?
4-azido-3-[(4-fluorophenyl)methoxy]-2,6-dimethyloxane has a molecular weight of 279.31 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-azido-3-[(4-fluorophenyl)methoxy]-2,6-dimethyloxane is sourced from PubChem (CID 59913101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).