2-(1-azidoethyl)-1-fluoro-4-methylbenzene

C9H10FN3 — CID 58055998

IUPAC2-(1-azidoethyl)-1-fluoro-4-methylbenzene
SMILESCc1ccc(F)c(C(C)N=[N+]=[N-])c1
InChIInChI=1S/C9H10FN3/c1-6-3-4-9(10)8(5-6)7(2)12-13-11/h3-5,7H,1-2H3
InChIKeyVARVEUHAEFQIKN-UHFFFAOYSA-N
MW179.20 g/mol
LogP3.51
Rot. Bonds2

About 2-(1-azidoethyl)-1-fluoro-4-methylbenzene

2-(1-azidoethyl)-1-fluoro-4-methylbenzene (PubChem CID 58055998) has the molecular formula C9H10FN3 and a molecular weight of 179.20 g/mol. Its IUPAC name is 2-(1-azidoethyl)-1-fluoro-4-methylbenzene.

Molecular Properties

Compound Name2-(1-azidoethyl)-1-fluoro-4-methylbenzene
PubChem CID58055998
Molecular FormulaC9H10FN3
Molecular Weight179.20 g/mol
Exact Mass179.09
IUPAC Name2-(1-azidoethyl)-1-fluoro-4-methylbenzene
SMILESCc1ccc(F)c(C(C)N=[N+]=[N-])c1
InChIInChI=1S/C9H10FN3/c1-6-3-4-9(10)8(5-6)7(2)12-13-11/h3-5,7H,1-2H3
InChIKeyVARVEUHAEFQIKN-UHFFFAOYSA-N
XLogP3.51
TPSA48.76 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.20
LogP ≤ 53.51
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 2-(1-azidoethyl)-1-fluoro-4-methylbenzene?
The IUPAC name of 2-(1-azidoethyl)-1-fluoro-4-methylbenzene (CID 58055998) is 2-(1-azidoethyl)-1-fluoro-4-methylbenzene.
What is the SMILES notation for 2-(1-azidoethyl)-1-fluoro-4-methylbenzene?
The canonical SMILES for 2-(1-azidoethyl)-1-fluoro-4-methylbenzene is Cc1ccc(F)c(C(C)N=[N+]=[N-])c1.
What is the InChIKey of 2-(1-azidoethyl)-1-fluoro-4-methylbenzene?
The InChIKey is VARVEUHAEFQIKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10FN3/c1-6-3-4-9(10)8(5-6)7(2)12-13-11/h3-5,7H,1-2H3.
What are the key properties of 2-(1-azidoethyl)-1-fluoro-4-methylbenzene?
2-(1-azidoethyl)-1-fluoro-4-methylbenzene has a molecular weight of 179.20 g/mol, XLogP of 3.51, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-azidoethyl)-1-fluoro-4-methylbenzene is sourced from PubChem (CID 58055998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).