1-bromo-2,3,5-trifluoro-6-iodo-4-methylbenzene

C7H3BrF3I — CID 175511467

IUPAC1-bromo-2,3,5-trifluoro-6-iodo-4-methylbenzene
SMILESCc1c(F)c(F)c(Br)c(I)c1F
InChIInChI=1S/C7H3BrF3I/c1-2-4(9)6(11)3(8)7(12)5(2)10/h1H3
InChIKeyVKVWTIPNWCVDLF-UHFFFAOYSA-N
MW350.90 g/mol
LogP3.78
Rot. Bonds

About 1-bromo-2,3,5-trifluoro-6-iodo-4-methylbenzene

1-bromo-2,3,5-trifluoro-6-iodo-4-methylbenzene (PubChem CID 175511467) has the molecular formula C7H3BrF3I and a molecular weight of 350.90 g/mol. Its IUPAC name is 1-bromo-2,3,5-trifluoro-6-iodo-4-methylbenzene.

Molecular Properties

Compound Name1-bromo-2,3,5-trifluoro-6-iodo-4-methylbenzene
PubChem CID175511467
Molecular FormulaC7H3BrF3I
Molecular Weight350.90 g/mol
Exact Mass349.84
IUPAC Name1-bromo-2,3,5-trifluoro-6-iodo-4-methylbenzene
SMILESCc1c(F)c(F)c(Br)c(I)c1F
InChIInChI=1S/C7H3BrF3I/c1-2-4(9)6(11)3(8)7(12)5(2)10/h1H3
InChIKeyVKVWTIPNWCVDLF-UHFFFAOYSA-N
XLogP3.78
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.90
LogP ≤ 53.78
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-2,3,5-trifluoro-6-iodo-4-methylbenzene?
The IUPAC name of 1-bromo-2,3,5-trifluoro-6-iodo-4-methylbenzene (CID 175511467) is 1-bromo-2,3,5-trifluoro-6-iodo-4-methylbenzene.
What is the SMILES notation for 1-bromo-2,3,5-trifluoro-6-iodo-4-methylbenzene?
The canonical SMILES for 1-bromo-2,3,5-trifluoro-6-iodo-4-methylbenzene is Cc1c(F)c(F)c(Br)c(I)c1F.
What is the InChIKey of 1-bromo-2,3,5-trifluoro-6-iodo-4-methylbenzene?
The InChIKey is VKVWTIPNWCVDLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3BrF3I/c1-2-4(9)6(11)3(8)7(12)5(2)10/h1H3.
What are the key properties of 1-bromo-2,3,5-trifluoro-6-iodo-4-methylbenzene?
1-bromo-2,3,5-trifluoro-6-iodo-4-methylbenzene has a molecular weight of 350.90 g/mol, XLogP of 3.78, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2,3,5-trifluoro-6-iodo-4-methylbenzene is sourced from PubChem (CID 175511467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).