1-azido-3-(4-fluoro-3-methoxyphenyl)-3-methylbutan-2-one

C12H14FN3O2 — CID 86662246

IUPAC1-azido-3-(4-fluoro-3-methoxyphenyl)-3-methylbutan-2-one
SMILESCOc1cc(C(C)(C)C(=O)CN=[N+]=[N-])ccc1F
InChIInChI=1S/C12H14FN3O2/c1-12(2,11(17)7-15-16-14)8-4-5-9(13)10(6-8)18-3/h4-6H,7H2,1-3H3
InChIKeyPFEPYQYOMDPIKN-UHFFFAOYSA-N
MW251.26 g/mol
LogP2.99
Rot. Bonds5

About 1-azido-3-(4-fluoro-3-methoxyphenyl)-3-methylbutan-2-one

1-azido-3-(4-fluoro-3-methoxyphenyl)-3-methylbutan-2-one (PubChem CID 86662246) has the molecular formula C12H14FN3O2 and a molecular weight of 251.26 g/mol. Its IUPAC name is 1-azido-3-(4-fluoro-3-methoxyphenyl)-3-methylbutan-2-one.

Molecular Properties

Compound Name1-azido-3-(4-fluoro-3-methoxyphenyl)-3-methylbutan-2-one
PubChem CID86662246
Molecular FormulaC12H14FN3O2
Molecular Weight251.26 g/mol
Exact Mass251.11
IUPAC Name1-azido-3-(4-fluoro-3-methoxyphenyl)-3-methylbutan-2-one
SMILESCOc1cc(C(C)(C)C(=O)CN=[N+]=[N-])ccc1F
InChIInChI=1S/C12H14FN3O2/c1-12(2,11(17)7-15-16-14)8-4-5-9(13)10(6-8)18-3/h4-6H,7H2,1-3H3
InChIKeyPFEPYQYOMDPIKN-UHFFFAOYSA-N
XLogP2.99
TPSA75.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.26
LogP ≤ 52.99
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 1-azido-3-(4-fluoro-3-methoxyphenyl)-3-methylbutan-2-one?
The IUPAC name of 1-azido-3-(4-fluoro-3-methoxyphenyl)-3-methylbutan-2-one (CID 86662246) is 1-azido-3-(4-fluoro-3-methoxyphenyl)-3-methylbutan-2-one.
What is the SMILES notation for 1-azido-3-(4-fluoro-3-methoxyphenyl)-3-methylbutan-2-one?
The canonical SMILES for 1-azido-3-(4-fluoro-3-methoxyphenyl)-3-methylbutan-2-one is COc1cc(C(C)(C)C(=O)CN=[N+]=[N-])ccc1F.
What is the InChIKey of 1-azido-3-(4-fluoro-3-methoxyphenyl)-3-methylbutan-2-one?
The InChIKey is PFEPYQYOMDPIKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FN3O2/c1-12(2,11(17)7-15-16-14)8-4-5-9(13)10(6-8)18-3/h4-6H,7H2,1-3H3.
What are the key properties of 1-azido-3-(4-fluoro-3-methoxyphenyl)-3-methylbutan-2-one?
1-azido-3-(4-fluoro-3-methoxyphenyl)-3-methylbutan-2-one has a molecular weight of 251.26 g/mol, XLogP of 2.99, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azido-3-(4-fluoro-3-methoxyphenyl)-3-methylbutan-2-one is sourced from PubChem (CID 86662246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).