1-bromo-4-iodo-3-methyl-2-(trifluoromethyl)benzene

C8H5BrF3I — CID 166637898

IUPAC1-bromo-4-iodo-3-methyl-2-(trifluoromethyl)benzene
SMILESCc1c(I)ccc(Br)c1C(F)(F)F
InChIInChI=1S/C8H5BrF3I/c1-4-6(13)3-2-5(9)7(4)8(10,11)12/h2-3H,1H3
InChIKeyXBYDQANMROBCKC-UHFFFAOYSA-N
MW364.93 g/mol
LogP4.38
Rot. Bonds

About 1-bromo-4-iodo-3-methyl-2-(trifluoromethyl)benzene

1-bromo-4-iodo-3-methyl-2-(trifluoromethyl)benzene (PubChem CID 166637898) has the molecular formula C8H5BrF3I and a molecular weight of 364.93 g/mol. Its IUPAC name is 1-bromo-4-iodo-3-methyl-2-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-bromo-4-iodo-3-methyl-2-(trifluoromethyl)benzene
PubChem CID166637898
Molecular FormulaC8H5BrF3I
Molecular Weight364.93 g/mol
Exact Mass363.86
IUPAC Name1-bromo-4-iodo-3-methyl-2-(trifluoromethyl)benzene
SMILESCc1c(I)ccc(Br)c1C(F)(F)F
InChIInChI=1S/C8H5BrF3I/c1-4-6(13)3-2-5(9)7(4)8(10,11)12/h2-3H,1H3
InChIKeyXBYDQANMROBCKC-UHFFFAOYSA-N
XLogP4.38
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.93
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-iodo-3-methyl-2-(trifluoromethyl)benzene?
The IUPAC name of 1-bromo-4-iodo-3-methyl-2-(trifluoromethyl)benzene (CID 166637898) is 1-bromo-4-iodo-3-methyl-2-(trifluoromethyl)benzene.
What is the SMILES notation for 1-bromo-4-iodo-3-methyl-2-(trifluoromethyl)benzene?
The canonical SMILES for 1-bromo-4-iodo-3-methyl-2-(trifluoromethyl)benzene is Cc1c(I)ccc(Br)c1C(F)(F)F.
What is the InChIKey of 1-bromo-4-iodo-3-methyl-2-(trifluoromethyl)benzene?
The InChIKey is XBYDQANMROBCKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrF3I/c1-4-6(13)3-2-5(9)7(4)8(10,11)12/h2-3H,1H3.
What are the key properties of 1-bromo-4-iodo-3-methyl-2-(trifluoromethyl)benzene?
1-bromo-4-iodo-3-methyl-2-(trifluoromethyl)benzene has a molecular weight of 364.93 g/mol, XLogP of 4.38, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-iodo-3-methyl-2-(trifluoromethyl)benzene is sourced from PubChem (CID 166637898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).