1-(azidomethyl)-3-bromo-5-fluorobenzene

C7H5BrFN3 — CID 79702529

IUPAC1-(azidomethyl)-3-bromo-5-fluorobenzene
SMILES[N-]=[N+]=NCc1cc(F)cc(Br)c1
InChIInChI=1S/C7H5BrFN3/c8-6-1-5(4-11-12-10)2-7(9)3-6/h1-3H,4H2
InChIKeyAGLJXSWCTQPJAI-UHFFFAOYSA-N
MW230.04 g/mol
LogP3.40
Rot. Bonds2

About 1-(azidomethyl)-3-bromo-5-fluorobenzene

1-(azidomethyl)-3-bromo-5-fluorobenzene (PubChem CID 79702529) has the molecular formula C7H5BrFN3 and a molecular weight of 230.04 g/mol. Its IUPAC name is 1-(azidomethyl)-3-bromo-5-fluorobenzene.

Molecular Properties

Compound Name1-(azidomethyl)-3-bromo-5-fluorobenzene
PubChem CID79702529
Molecular FormulaC7H5BrFN3
Molecular Weight230.04 g/mol
Exact Mass228.97
IUPAC Name1-(azidomethyl)-3-bromo-5-fluorobenzene
SMILES[N-]=[N+]=NCc1cc(F)cc(Br)c1
InChIInChI=1S/C7H5BrFN3/c8-6-1-5(4-11-12-10)2-7(9)3-6/h1-3H,4H2
InChIKeyAGLJXSWCTQPJAI-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-bromo-3-fluoro-5-(fluoromethyl)benzene
CID 118045958
1-(azidomethyl)-3-(2-chlorophenyl)-5-fluorobenzene
CID 174562328
N-[(3-bromo-5-fluorophenyl)methyl]propan-1-amine
CID 43248382
5-(azidomethyl)-1,2,3-trimethoxybenzene;molecular fluorine
CID 167696388
2-(3-bromo-5-fluorophenyl)-N,N-dimethylethanamine
CID 171396178
1-[(3-bromo-5-fluorophenyl)methyl]cyclopropan-1-amine
CID 79711556
1-(2-azidoethyl)-3-fluoro-5-(trifluoromethyl)benzene
CID 151285096
3-[(3-bromo-5-fluorophenyl)methyl]-3-methylazetidine
CID 79711008
(3-bromo-5-fluorophenyl)methyl 3,5-diaminobenzoate
CID 79709480
2-[(3-bromo-5-fluorophenyl)methyl]-1-(4-ethylphenyl)guanidine
CID 111076957
2-(3-bromo-5-fluorophenyl)-1-(3,5-difluorophenyl)ethanol
CID 79703067
5-(azidomethyl)-2-bromopyridine
CID 151178829

Frequently Asked Questions

What is the IUPAC name of 1-(azidomethyl)-3-bromo-5-fluorobenzene?
The IUPAC name of 1-(azidomethyl)-3-bromo-5-fluorobenzene (CID 79702529) is 1-(azidomethyl)-3-bromo-5-fluorobenzene.
What is the SMILES notation for 1-(azidomethyl)-3-bromo-5-fluorobenzene?
The canonical SMILES for 1-(azidomethyl)-3-bromo-5-fluorobenzene is [N-]=[N+]=NCc1cc(F)cc(Br)c1.
What is the InChIKey of 1-(azidomethyl)-3-bromo-5-fluorobenzene?
The InChIKey is AGLJXSWCTQPJAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BrFN3/c8-6-1-5(4-11-12-10)2-7(9)3-6/h1-3H,4H2.
What are the key properties of 1-(azidomethyl)-3-bromo-5-fluorobenzene?
1-(azidomethyl)-3-bromo-5-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)-3-bromo-5-fluorobenzene is sourced from PubChem (CID 79702529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).