1-(azidomethyl)-2-bromo-4-fluorobenzene

C7H5BrFN3 — CID 43307115

IUPAC1-(azidomethyl)-2-bromo-4-fluorobenzene
SMILES[N-]=[N+]=NCc1ccc(F)cc1Br
InChIInChI=1S/C7H5BrFN3/c8-7-3-6(9)2-1-5(7)4-11-12-10/h1-3H,4H2
InChIKeyOKVBQXJAEUMAOP-UHFFFAOYSA-N
MW230.04 g/mol
LogP3.40
Rot. Bonds2

About 1-(azidomethyl)-2-bromo-4-fluorobenzene

1-(azidomethyl)-2-bromo-4-fluorobenzene (PubChem CID 43307115) has the molecular formula C7H5BrFN3 and a molecular weight of 230.04 g/mol. Its IUPAC name is 1-(azidomethyl)-2-bromo-4-fluorobenzene.

Molecular Properties

Compound Name1-(azidomethyl)-2-bromo-4-fluorobenzene
PubChem CID43307115
Molecular FormulaC7H5BrFN3
Molecular Weight230.04 g/mol
Exact Mass228.97
IUPAC Name1-(azidomethyl)-2-bromo-4-fluorobenzene
SMILES[N-]=[N+]=NCc1ccc(F)cc1Br
InChIInChI=1S/C7H5BrFN3/c8-7-3-6(9)2-1-5(7)4-11-12-10/h1-3H,4H2
InChIKeyOKVBQXJAEUMAOP-UHFFFAOYSA-N
XLogP3.40
TPSA48.76 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.04
LogP ≤ 53.40
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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Related Compounds

1-(azidomethyl)-2,4-difluorobenzene;1-(chloromethyl)-2,4-difluorobenzene
CID 158479516
1-(azidomethyl)-2-bromo-4-nitrobenzene
CID 60791558
2-(azidomethyl)-5-fluoro-N-methylbenzamide
CID 91620336
1-(azidomethyl)-4-fluorobenzene
CID 11205864
1-(2-azidoethyl)-2-chloro-4-fluorobenzene
CID 151122576
2-bromo-1-(3-bromopropyl)-4-fluorobenzene
CID 62604582
4-(azidomethyl)-3-(4-fluorophenyl)benzamide
CID 122623216
1-(azidomethyl)-2,3-difluorobenzene
CID 21282623
2-bromo-1-(cyclopropylmethyl)-4-fluorobenzene
CID 165123188
1-(2-bromo-4-fluorophenyl)-3,3-dimethylbutan-2-ol
CID 62605952
2-bromo-1-[3-chloro-2-(chloromethyl)propyl]-4-fluorobenzene
CID 79447558
3-(2-bromo-4-fluorophenyl)-1-chloro-1,1-difluoropropan-2-ol
CID 112575189

Frequently Asked Questions

What is the IUPAC name of 1-(azidomethyl)-2-bromo-4-fluorobenzene?
The IUPAC name of 1-(azidomethyl)-2-bromo-4-fluorobenzene (CID 43307115) is 1-(azidomethyl)-2-bromo-4-fluorobenzene.
What is the SMILES notation for 1-(azidomethyl)-2-bromo-4-fluorobenzene?
The canonical SMILES for 1-(azidomethyl)-2-bromo-4-fluorobenzene is [N-]=[N+]=NCc1ccc(F)cc1Br.
What is the InChIKey of 1-(azidomethyl)-2-bromo-4-fluorobenzene?
The InChIKey is OKVBQXJAEUMAOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BrFN3/c8-7-3-6(9)2-1-5(7)4-11-12-10/h1-3H,4H2.
What are the key properties of 1-(azidomethyl)-2-bromo-4-fluorobenzene?
1-(azidomethyl)-2-bromo-4-fluorobenzene has a molecular weight of 230.04 g/mol, XLogP of 3.40, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azidomethyl)-2-bromo-4-fluorobenzene is sourced from PubChem (CID 43307115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).