1-[azido-(4-bromophenyl)methyl]-2,4-difluorobenzene

C13H8BrF2N3 — CID 86636509

IUPAC1-[azido-(4-bromophenyl)methyl]-2,4-difluorobenzene
SMILES[N-]=[N+]=NC(c1ccc(Br)cc1)c1ccc(F)cc1F
InChIInChI=1S/C13H8BrF2N3/c14-9-3-1-8(2-4-9)13(18-19-17)11-6-5-10(15)7-12(11)16/h1-7,13H
InChIKeyWSSRPKKCEFVUDD-UHFFFAOYSA-N
MW324.13 g/mol
LogP5.13
Rot. Bonds3

About 1-[azido-(4-bromophenyl)methyl]-2,4-difluorobenzene

1-[azido-(4-bromophenyl)methyl]-2,4-difluorobenzene (PubChem CID 86636509) has the molecular formula C13H8BrF2N3 and a molecular weight of 324.13 g/mol. Its IUPAC name is 1-[azido-(4-bromophenyl)methyl]-2,4-difluorobenzene.

Molecular Properties

Compound Name1-[azido-(4-bromophenyl)methyl]-2,4-difluorobenzene
PubChem CID86636509
Molecular FormulaC13H8BrF2N3
Molecular Weight324.13 g/mol
Exact Mass322.99
IUPAC Name1-[azido-(4-bromophenyl)methyl]-2,4-difluorobenzene
SMILES[N-]=[N+]=NC(c1ccc(Br)cc1)c1ccc(F)cc1F
InChIInChI=1S/C13H8BrF2N3/c14-9-3-1-8(2-4-9)13(18-19-17)11-6-5-10(15)7-12(11)16/h1-7,13H
InChIKeyWSSRPKKCEFVUDD-UHFFFAOYSA-N
XLogP5.13
TPSA48.76 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.13
LogP ≤ 55.13
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 1-[azido-(4-bromophenyl)methyl]-2,4-difluorobenzene?
The IUPAC name of 1-[azido-(4-bromophenyl)methyl]-2,4-difluorobenzene (CID 86636509) is 1-[azido-(4-bromophenyl)methyl]-2,4-difluorobenzene.
What is the SMILES notation for 1-[azido-(4-bromophenyl)methyl]-2,4-difluorobenzene?
The canonical SMILES for 1-[azido-(4-bromophenyl)methyl]-2,4-difluorobenzene is [N-]=[N+]=NC(c1ccc(Br)cc1)c1ccc(F)cc1F.
What is the InChIKey of 1-[azido-(4-bromophenyl)methyl]-2,4-difluorobenzene?
The InChIKey is WSSRPKKCEFVUDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrF2N3/c14-9-3-1-8(2-4-9)13(18-19-17)11-6-5-10(15)7-12(11)16/h1-7,13H.
What are the key properties of 1-[azido-(4-bromophenyl)methyl]-2,4-difluorobenzene?
1-[azido-(4-bromophenyl)methyl]-2,4-difluorobenzene has a molecular weight of 324.13 g/mol, XLogP of 5.13, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[azido-(4-bromophenyl)methyl]-2,4-difluorobenzene is sourced from PubChem (CID 86636509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).