1-azido-3-fluoro-2-methylbenzene

C7H6FN3 — CID 56828422

IUPAC1-azido-3-fluoro-2-methylbenzene
SMILESCc1c(F)cccc1N=[N+]=[N-]
InChIInChI=1S/C7H6FN3/c1-5-6(8)3-2-4-7(5)10-11-9/h2-4H,1H3
InChIKeyXFXPEUQMOCHXQJ-UHFFFAOYSA-N
MW151.14 g/mol
LogP3.08
Rot. Bonds1

About 1-azido-3-fluoro-2-methylbenzene

1-azido-3-fluoro-2-methylbenzene (PubChem CID 56828422) has the molecular formula C7H6FN3 and a molecular weight of 151.14 g/mol. Its IUPAC name is 1-azido-3-fluoro-2-methylbenzene.

Molecular Properties

Compound Name1-azido-3-fluoro-2-methylbenzene
PubChem CID56828422
Molecular FormulaC7H6FN3
Molecular Weight151.14 g/mol
Exact Mass151.05
IUPAC Name1-azido-3-fluoro-2-methylbenzene
SMILESCc1c(F)cccc1N=[N+]=[N-]
InChIInChI=1S/C7H6FN3/c1-5-6(8)3-2-4-7(5)10-11-9/h2-4H,1H3
InChIKeyXFXPEUQMOCHXQJ-UHFFFAOYSA-N
XLogP3.08
TPSA48.76 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.14
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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-fluoro-2-methylbenzene?
The IUPAC name of 1-azido-3-fluoro-2-methylbenzene (CID 56828422) is 1-azido-3-fluoro-2-methylbenzene.
What is the SMILES notation for 1-azido-3-fluoro-2-methylbenzene?
The canonical SMILES for 1-azido-3-fluoro-2-methylbenzene is Cc1c(F)cccc1N=[N+]=[N-].
What is the InChIKey of 1-azido-3-fluoro-2-methylbenzene?
The InChIKey is XFXPEUQMOCHXQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6FN3/c1-5-6(8)3-2-4-7(5)10-11-9/h2-4H,1H3.
What are the key properties of 1-azido-3-fluoro-2-methylbenzene?
1-azido-3-fluoro-2-methylbenzene has a molecular weight of 151.14 g/mol, XLogP of 3.08, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azido-3-fluoro-2-methylbenzene is sourced from PubChem (CID 56828422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).