1-Bromo-4-chloro-2-fluorobenzene

C6H3BrClF — CID 137275

IUPAC1-bromo-4-chloro-2-fluorobenzene
SMILESC1=CC(=C(C=C1Cl)F)Br
InChIInChI=1S/C6H3BrClF/c7-5-2-1-4(8)3-6(5)9/h1-3H
InChIKeyFPNVMCMDWZNTEU-UHFFFAOYSA-N
MW209.44 g/mol
LogP3.30
Rot. Bonds

About 1-Bromo-4-chloro-2-fluorobenzene

1-Bromo-4-chloro-2-fluorobenzene (PubChem CID 137275) has the molecular formula C6H3BrClF and a molecular weight of 209.44 g/mol. Its IUPAC name is 1-bromo-4-chloro-2-fluorobenzene.

Molecular Properties

Compound Name1-Bromo-4-chloro-2-fluorobenzene
PubChem CID137275
Molecular FormulaC6H3BrClF
Molecular Weight209.44 g/mol
Exact Mass207.91
IUPAC Name1-bromo-4-chloro-2-fluorobenzene
SMILESC1=CC(=C(C=C1Cl)F)Br
InChIInChI=1S/C6H3BrClF/c7-5-2-1-4(8)3-6(5)9/h1-3H
InChIKeyFPNVMCMDWZNTEU-UHFFFAOYSA-N
XLogP3.30
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity99

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.44
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-Bromo-4-chloro-2-fluorobenzene?
The IUPAC name of 1-Bromo-4-chloro-2-fluorobenzene (CID 137275) is 1-bromo-4-chloro-2-fluorobenzene.
What is the SMILES notation for 1-Bromo-4-chloro-2-fluorobenzene?
The canonical SMILES for 1-Bromo-4-chloro-2-fluorobenzene is C1=CC(=C(C=C1Cl)F)Br.
What is the InChIKey of 1-Bromo-4-chloro-2-fluorobenzene?
The InChIKey is FPNVMCMDWZNTEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3BrClF/c7-5-2-1-4(8)3-6(5)9/h1-3H.
What are the key properties of 1-Bromo-4-chloro-2-fluorobenzene?
1-Bromo-4-chloro-2-fluorobenzene has a molecular weight of 209.44 g/mol, XLogP of 3.30, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-Bromo-4-chloro-2-fluorobenzene is sourced from PubChem (CID 137275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).