1,3-dibromo-2-chloro-4-fluoro-5-methylbenzene

C7H4Br2ClF — CID 171366880

IUPAC1,3-dibromo-2-chloro-4-fluoro-5-methylbenzene
SMILESCc1cc(Br)c(Cl)c(Br)c1F
InChIInChI=1S/C7H4Br2ClF/c1-3-2-4(8)6(10)5(9)7(3)11/h2H,1H3
InChIKeyNGMLIZKONMBPJI-UHFFFAOYSA-N
MW302.37 g/mol
LogP4.31
Rot. Bonds

About 1,3-dibromo-2-chloro-4-fluoro-5-methylbenzene

1,3-dibromo-2-chloro-4-fluoro-5-methylbenzene (PubChem CID 171366880) has the molecular formula C7H4Br2ClF and a molecular weight of 302.37 g/mol. Its IUPAC name is 1,3-dibromo-2-chloro-4-fluoro-5-methylbenzene.

Molecular Properties

Compound Name1,3-dibromo-2-chloro-4-fluoro-5-methylbenzene
PubChem CID171366880
Molecular FormulaC7H4Br2ClF
Molecular Weight302.37 g/mol
Exact Mass299.84
IUPAC Name1,3-dibromo-2-chloro-4-fluoro-5-methylbenzene
SMILESCc1cc(Br)c(Cl)c(Br)c1F
InChIInChI=1S/C7H4Br2ClF/c1-3-2-4(8)6(10)5(9)7(3)11/h2H,1H3
InChIKeyNGMLIZKONMBPJI-UHFFFAOYSA-N
XLogP4.31
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 54.31
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 1,3-dibromo-2-chloro-4-fluoro-5-methylbenzene?
The IUPAC name of 1,3-dibromo-2-chloro-4-fluoro-5-methylbenzene (CID 171366880) is 1,3-dibromo-2-chloro-4-fluoro-5-methylbenzene.
What is the SMILES notation for 1,3-dibromo-2-chloro-4-fluoro-5-methylbenzene?
The canonical SMILES for 1,3-dibromo-2-chloro-4-fluoro-5-methylbenzene is Cc1cc(Br)c(Cl)c(Br)c1F.
What is the InChIKey of 1,3-dibromo-2-chloro-4-fluoro-5-methylbenzene?
The InChIKey is NGMLIZKONMBPJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4Br2ClF/c1-3-2-4(8)6(10)5(9)7(3)11/h2H,1H3.
What are the key properties of 1,3-dibromo-2-chloro-4-fluoro-5-methylbenzene?
1,3-dibromo-2-chloro-4-fluoro-5-methylbenzene has a molecular weight of 302.37 g/mol, XLogP of 4.31, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibromo-2-chloro-4-fluoro-5-methylbenzene is sourced from PubChem (CID 171366880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).