2-azido-2-fluoro-1-(4-methylphenyl)ethanone

C9H8FN3O — CID 170553086

IUPAC2-azido-2-fluoro-1-(4-methylphenyl)ethanone
SMILESCc1ccc(C(=O)C(F)N=[N+]=[N-])cc1
InChIInChI=1S/C9H8FN3O/c1-6-2-4-7(5-3-6)8(14)9(10)12-13-11/h2-5,9H,1H3
InChIKeyXPHIDZPUFVZYAO-UHFFFAOYSA-N
MW193.18 g/mol
LogP2.78
Rot. Bonds3

About 2-azido-2-fluoro-1-(4-methylphenyl)ethanone

2-azido-2-fluoro-1-(4-methylphenyl)ethanone (PubChem CID 170553086) has the molecular formula C9H8FN3O and a molecular weight of 193.18 g/mol. Its IUPAC name is 2-azido-2-fluoro-1-(4-methylphenyl)ethanone.

Molecular Properties

Compound Name2-azido-2-fluoro-1-(4-methylphenyl)ethanone
PubChem CID170553086
Molecular FormulaC9H8FN3O
Molecular Weight193.18 g/mol
Exact Mass193.07
IUPAC Name2-azido-2-fluoro-1-(4-methylphenyl)ethanone
SMILESCc1ccc(C(=O)C(F)N=[N+]=[N-])cc1
InChIInChI=1S/C9H8FN3O/c1-6-2-4-7(5-3-6)8(14)9(10)12-13-11/h2-5,9H,1H3
InChIKeyXPHIDZPUFVZYAO-UHFFFAOYSA-N
XLogP2.78
TPSA65.83 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.18
LogP ≤ 52.78
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': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

2-azido-1-(4-methylphenyl)propan-1-one
CID 11458162
2,2-difluoro-1-(4-methylphenyl)ethanone;hydron
CID 131857858
2-azido-1-(4-fluorophenyl)propan-1-one
CID 15889768
2-hydroxy-1-(4-methylphenyl)-2-methylsulfanylethanone
CID 130122073
CID 70455298
CID 70455298
3-ethyl-2-hydroxy-1-(4-methylphenyl)pentan-1-one
CID 103458462
(2S,3R)-2-azido-3-hydroxy-1-phenylbutan-1-one
CID 10262355
ethyl 3-methyl-4-(4-methylphenyl)-2,4-dioxobutanoate
CID 102581274
(2S)-2-amino-4-methyl-1-(4-methylphenyl)pentan-1-one
CID 10104411
2-(ethylamino)-1-(4-methylphenyl)butan-1-one
CID 91698934
(2S)-2-(dimethylamino)-1-(4-methylphenyl)butan-1-one
CID 124518637
(2S,3S)-2-azido-3-hydroxy-1-(4-methoxyphenyl)butan-1-one
CID 101157836

Frequently Asked Questions

What is the IUPAC name of 2-azido-2-fluoro-1-(4-methylphenyl)ethanone?
The IUPAC name of 2-azido-2-fluoro-1-(4-methylphenyl)ethanone (CID 170553086) is 2-azido-2-fluoro-1-(4-methylphenyl)ethanone.
What is the SMILES notation for 2-azido-2-fluoro-1-(4-methylphenyl)ethanone?
The canonical SMILES for 2-azido-2-fluoro-1-(4-methylphenyl)ethanone is Cc1ccc(C(=O)C(F)N=[N+]=[N-])cc1.
What is the InChIKey of 2-azido-2-fluoro-1-(4-methylphenyl)ethanone?
The InChIKey is XPHIDZPUFVZYAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8FN3O/c1-6-2-4-7(5-3-6)8(14)9(10)12-13-11/h2-5,9H,1H3.
What are the key properties of 2-azido-2-fluoro-1-(4-methylphenyl)ethanone?
2-azido-2-fluoro-1-(4-methylphenyl)ethanone has a molecular weight of 193.18 g/mol, XLogP of 2.78, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azido-2-fluoro-1-(4-methylphenyl)ethanone is sourced from PubChem (CID 170553086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).