3-bromo-1,2,4-trifluoro-5-methylbenzene

C7H4BrF3 — CID 54030137

IUPAC3-bromo-1,2,4-trifluoro-5-methylbenzene
SMILESCc1cc(F)c(F)c(Br)c1F
InChIInChI=1S/C7H4BrF3/c1-3-2-4(9)7(11)5(8)6(3)10/h2H,1H3
InChIKeyLEZQSHSBNLBVFV-UHFFFAOYSA-N
MW225.01 g/mol
LogP3.17
Rot. Bonds

About 3-bromo-1,2,4-trifluoro-5-methylbenzene

3-bromo-1,2,4-trifluoro-5-methylbenzene (PubChem CID 54030137) has the molecular formula C7H4BrF3 and a molecular weight of 225.01 g/mol. Its IUPAC name is 3-bromo-1,2,4-trifluoro-5-methylbenzene.

Molecular Properties

Compound Name3-bromo-1,2,4-trifluoro-5-methylbenzene
PubChem CID54030137
Molecular FormulaC7H4BrF3
Molecular Weight225.01 g/mol
Exact Mass223.94
IUPAC Name3-bromo-1,2,4-trifluoro-5-methylbenzene
SMILESCc1cc(F)c(F)c(Br)c1F
InChIInChI=1S/C7H4BrF3/c1-3-2-4(9)7(11)5(8)6(3)10/h2H,1H3
InChIKeyLEZQSHSBNLBVFV-UHFFFAOYSA-N
XLogP3.17
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.01
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-1,2,4-trifluoro-5-methylbenzene?
The IUPAC name of 3-bromo-1,2,4-trifluoro-5-methylbenzene (CID 54030137) is 3-bromo-1,2,4-trifluoro-5-methylbenzene.
What is the SMILES notation for 3-bromo-1,2,4-trifluoro-5-methylbenzene?
The canonical SMILES for 3-bromo-1,2,4-trifluoro-5-methylbenzene is Cc1cc(F)c(F)c(Br)c1F.
What is the InChIKey of 3-bromo-1,2,4-trifluoro-5-methylbenzene?
The InChIKey is LEZQSHSBNLBVFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4BrF3/c1-3-2-4(9)7(11)5(8)6(3)10/h2H,1H3.
What are the key properties of 3-bromo-1,2,4-trifluoro-5-methylbenzene?
3-bromo-1,2,4-trifluoro-5-methylbenzene has a molecular weight of 225.01 g/mol, XLogP of 3.17, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1,2,4-trifluoro-5-methylbenzene is sourced from PubChem (CID 54030137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).