1-azido-5-bromo-4-fluoro-2-methylbenzene

C7H5BrFN3 — CID 107593406

IUPAC1-azido-5-bromo-4-fluoro-2-methylbenzene
SMILESCc1cc(F)c(Br)cc1N=[N+]=[N-]
InChIInChI=1S/C7H5BrFN3/c1-4-2-6(9)5(8)3-7(4)11-12-10/h2-3H,1H3
InChIKeySMTYDXXQUBXAHF-UHFFFAOYSA-N
MW230.04 g/mol
LogP3.84
Rot. Bonds1

About 1-azido-5-bromo-4-fluoro-2-methylbenzene

1-azido-5-bromo-4-fluoro-2-methylbenzene (PubChem CID 107593406) has the molecular formula C7H5BrFN3 and a molecular weight of 230.04 g/mol. Its IUPAC name is 1-azido-5-bromo-4-fluoro-2-methylbenzene.

Molecular Properties

Compound Name1-azido-5-bromo-4-fluoro-2-methylbenzene
PubChem CID107593406
Molecular FormulaC7H5BrFN3
Molecular Weight230.04 g/mol
Exact Mass228.97
IUPAC Name1-azido-5-bromo-4-fluoro-2-methylbenzene
SMILESCc1cc(F)c(Br)cc1N=[N+]=[N-]
InChIInChI=1S/C7H5BrFN3/c1-4-2-6(9)5(8)3-7(4)11-12-10/h2-3H,1H3
InChIKeySMTYDXXQUBXAHF-UHFFFAOYSA-N
XLogP3.84
TPSA48.76 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.04
LogP ≤ 53.84
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-azido-4-bromo-2,5-difluorobenzene
CID 90298794
1-azido-2,4,5-trimethylbenzene
CID 3025812
1-azido-2-bromo-5-fluoro-4-iodobenzene
CID 169325318
1-azido-2,4-dibromo-3,5-difluorobenzene
CID 169324782
N'-(5-bromo-4-fluoro-2-methylphenyl)-N-propan-2-yl-N-sulfanylcarbamimidoyl bromide
CID 135161036
1-azido-3-fluoro-2-methylbenzene
CID 56828422
2-azido-1,3-difluoro-5-methylbenzene
CID 151145909
3-azido-2-bromo-5-fluoropyridine
CID 150973100
2-azido-1,4-dibromobenzene
CID 139064020
1-azido-2-ethoxy-3,5-difluorobenzene
CID 150103963
1-azido-2-fluoro-4-methylsulfonylbenzene
CID 130568437
7-azido-6-fluoro-4-methylchromen-2-one
CID 132502104

Frequently Asked Questions

What is the IUPAC name of 1-azido-5-bromo-4-fluoro-2-methylbenzene?
The IUPAC name of 1-azido-5-bromo-4-fluoro-2-methylbenzene (CID 107593406) is 1-azido-5-bromo-4-fluoro-2-methylbenzene.
What is the SMILES notation for 1-azido-5-bromo-4-fluoro-2-methylbenzene?
The canonical SMILES for 1-azido-5-bromo-4-fluoro-2-methylbenzene is Cc1cc(F)c(Br)cc1N=[N+]=[N-].
What is the InChIKey of 1-azido-5-bromo-4-fluoro-2-methylbenzene?
The InChIKey is SMTYDXXQUBXAHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BrFN3/c1-4-2-6(9)5(8)3-7(4)11-12-10/h2-3H,1H3.
What are the key properties of 1-azido-5-bromo-4-fluoro-2-methylbenzene?
1-azido-5-bromo-4-fluoro-2-methylbenzene has a molecular weight of 230.04 g/mol, XLogP of 3.84, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azido-5-bromo-4-fluoro-2-methylbenzene is sourced from PubChem (CID 107593406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).