1-(1-azido-2,2,2-trifluoroethyl)-2-bromo-4-fluorobenzene

C8H4BrF4N3 — CID 57445068

IUPAC1-(1-azido-2,2,2-trifluoroethyl)-2-bromo-4-fluorobenzene
SMILES[N-]=[N+]=NC(c1ccc(F)cc1Br)C(F)(F)F
InChIInChI=1S/C8H4BrF4N3/c9-6-3-4(10)1-2-5(6)7(15-16-14)8(11,12)13/h1-3,7H
InChIKeyDZOMROPNNIVDLB-UHFFFAOYSA-N
MW298.04 g/mol
LogP4.50
Rot. Bonds2

About 1-(1-azido-2,2,2-trifluoroethyl)-2-bromo-4-fluorobenzene

1-(1-azido-2,2,2-trifluoroethyl)-2-bromo-4-fluorobenzene (PubChem CID 57445068) has the molecular formula C8H4BrF4N3 and a molecular weight of 298.04 g/mol. Its IUPAC name is 1-(1-azido-2,2,2-trifluoroethyl)-2-bromo-4-fluorobenzene.

Molecular Properties

Compound Name1-(1-azido-2,2,2-trifluoroethyl)-2-bromo-4-fluorobenzene
PubChem CID57445068
Molecular FormulaC8H4BrF4N3
Molecular Weight298.04 g/mol
Exact Mass296.95
IUPAC Name1-(1-azido-2,2,2-trifluoroethyl)-2-bromo-4-fluorobenzene
SMILES[N-]=[N+]=NC(c1ccc(F)cc1Br)C(F)(F)F
InChIInChI=1S/C8H4BrF4N3/c9-6-3-4(10)1-2-5(6)7(15-16-14)8(11,12)13/h1-3,7H
InChIKeyDZOMROPNNIVDLB-UHFFFAOYSA-N
XLogP4.50
TPSA48.76 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.04
LogP ≤ 54.50
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-(1-azido-2,2,2-trifluoroethyl)-2-bromo-4-fluorobenzene?
The IUPAC name of 1-(1-azido-2,2,2-trifluoroethyl)-2-bromo-4-fluorobenzene (CID 57445068) is 1-(1-azido-2,2,2-trifluoroethyl)-2-bromo-4-fluorobenzene.
What is the SMILES notation for 1-(1-azido-2,2,2-trifluoroethyl)-2-bromo-4-fluorobenzene?
The canonical SMILES for 1-(1-azido-2,2,2-trifluoroethyl)-2-bromo-4-fluorobenzene is [N-]=[N+]=NC(c1ccc(F)cc1Br)C(F)(F)F.
What is the InChIKey of 1-(1-azido-2,2,2-trifluoroethyl)-2-bromo-4-fluorobenzene?
The InChIKey is DZOMROPNNIVDLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H4BrF4N3/c9-6-3-4(10)1-2-5(6)7(15-16-14)8(11,12)13/h1-3,7H.
What are the key properties of 1-(1-azido-2,2,2-trifluoroethyl)-2-bromo-4-fluorobenzene?
1-(1-azido-2,2,2-trifluoroethyl)-2-bromo-4-fluorobenzene has a molecular weight of 298.04 g/mol, XLogP of 4.50, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-azido-2,2,2-trifluoroethyl)-2-bromo-4-fluorobenzene is sourced from PubChem (CID 57445068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).