[4-(2-azidoethyl)phenyl]-trifluoroboranuide

C8H8BF3N3- — CID 167727955

IUPAC[4-(2-azidoethyl)phenyl]-trifluoroboranuide
SMILES[N-]=[N+]=NCCc1ccc([B-](F)(F)F)cc1
InChIInChI=1S/C8H8BF3N3/c10-9(11,12)8-3-1-7(2-4-8)5-6-14-15-13/h1-4H,5-6H2/q-1
InChIKeyPZUYHEFJTDCXBI-UHFFFAOYSA-N
MW213.98 g/mol
LogP2.59
Rot. Bonds4

About [4-(2-azidoethyl)phenyl]-trifluoroboranuide

[4-(2-azidoethyl)phenyl]-trifluoroboranuide (PubChem CID 167727955) has the molecular formula C8H8BF3N3- and a molecular weight of 213.98 g/mol. Its IUPAC name is [4-(2-azidoethyl)phenyl]-trifluoroboranuide.

Molecular Properties

Compound Name[4-(2-azidoethyl)phenyl]-trifluoroboranuide
PubChem CID167727955
Molecular FormulaC8H8BF3N3-
Molecular Weight213.98 g/mol
Exact Mass214.08
IUPAC Name[4-(2-azidoethyl)phenyl]-trifluoroboranuide
SMILES[N-]=[N+]=NCCc1ccc([B-](F)(F)F)cc1
InChIInChI=1S/C8H8BF3N3/c10-9(11,12)8-3-1-7(2-4-8)5-6-14-15-13/h1-4H,5-6H2/q-1
InChIKeyPZUYHEFJTDCXBI-UHFFFAOYSA-N
XLogP2.59
TPSA48.76 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.98
LogP ≤ 52.59
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': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

1-(2-azidoethyl)-4-fluorobenzene
CID 59667428
1-(2-azidoethyl)-4-hexylbenzene
CID 142738236
4-(2-azidoethyl)benzamide
CID 22390689
4-(2-azidoethyl)-1-bromo-2-chlorobenzene
CID 151119459
1-(2-azidoethyl)-3,5-bis(trifluoromethyl)benzene
CID 71419492
1-(4-azidobutyl)-4-bromobenzene
CID 151024491
1-(2-azidoethyl)-3-(methoxymethyl)benzene
CID 150431775
3-[4-(2-azidoethyl)phenyl]-5-methyl-1,2,4-oxadiazole
CID 59667659
1-[4-(2-azidoethyl)phenyl]-3,5-dimethylpyrazole
CID 22244617
4-(2-azidoethyl)-2-methoxyphenol;methane
CID 167709362
benzyl 4-(2-azidoethyl)benzoate
CID 19926180
1-(azidomethyl)-4-fluorobenzene
CID 11205864

Frequently Asked Questions

What is the IUPAC name of [4-(2-azidoethyl)phenyl]-trifluoroboranuide?
The IUPAC name of [4-(2-azidoethyl)phenyl]-trifluoroboranuide (CID 167727955) is [4-(2-azidoethyl)phenyl]-trifluoroboranuide.
What is the SMILES notation for [4-(2-azidoethyl)phenyl]-trifluoroboranuide?
The canonical SMILES for [4-(2-azidoethyl)phenyl]-trifluoroboranuide is [N-]=[N+]=NCCc1ccc([B-](F)(F)F)cc1.
What is the InChIKey of [4-(2-azidoethyl)phenyl]-trifluoroboranuide?
The InChIKey is PZUYHEFJTDCXBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BF3N3/c10-9(11,12)8-3-1-7(2-4-8)5-6-14-15-13/h1-4H,5-6H2/q-1.
What are the key properties of [4-(2-azidoethyl)phenyl]-trifluoroboranuide?
[4-(2-azidoethyl)phenyl]-trifluoroboranuide has a molecular weight of 213.98 g/mol, XLogP of 2.59, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-azidoethyl)phenyl]-trifluoroboranuide is sourced from PubChem (CID 167727955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).