1-bromo-5-(chloromethyl)-2-fluoro-3-iodobenzene

C7H4BrClFI — CID 131331850

IUPAC1-bromo-5-(chloromethyl)-2-fluoro-3-iodobenzene
SMILESFc1c(Br)cc(CCl)cc1I
InChIInChI=1S/C7H4BrClFI/c8-5-1-4(3-9)2-6(11)7(5)10/h1-2H,3H2
InChIKeyXKRKONLQWZQPNW-UHFFFAOYSA-N
MW349.37 g/mol
LogP3.93
Rot. Bonds1

About 1-bromo-5-(chloromethyl)-2-fluoro-3-iodobenzene

1-bromo-5-(chloromethyl)-2-fluoro-3-iodobenzene (PubChem CID 131331850) has the molecular formula C7H4BrClFI and a molecular weight of 349.37 g/mol. Its IUPAC name is 1-bromo-5-(chloromethyl)-2-fluoro-3-iodobenzene.

Molecular Properties

Compound Name1-bromo-5-(chloromethyl)-2-fluoro-3-iodobenzene
PubChem CID131331850
Molecular FormulaC7H4BrClFI
Molecular Weight349.37 g/mol
Exact Mass347.82
IUPAC Name1-bromo-5-(chloromethyl)-2-fluoro-3-iodobenzene
SMILESFc1c(Br)cc(CCl)cc1I
InChIInChI=1S/C7H4BrClFI/c8-5-1-4(3-9)2-6(11)7(5)10/h1-2H,3H2
InChIKeyXKRKONLQWZQPNW-UHFFFAOYSA-N
XLogP3.93
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.37
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-4-(chloromethyl)-1-iodobenzene
CID 19261558
1-bromo-5-(chloromethyl)-2-fluoro-3-nitrobenzene
CID 130894669
3-bromo-5-(chloromethyl)-7-iodo-1-benzothiophene
CID 130884972
1-bromo-2-(chloromethyl)-5-fluoro-4-iodobenzene
CID 131331859
1,3-dibromo-5-(chloromethyl)-2-[(4-fluorophenyl)methoxy]benzene
CID 107745218
2-bromo-1-[2-bromo-4-(chloromethyl)phenoxy]-4-fluorobenzene
CID 114062604
1-bromo-4-(chloromethyl)-2-iodo-5-methylbenzene
CID 131262421
1,4-bis(chloromethyl)-2-iodobenzene
CID 134821742
1,3-dibromo-2-[(5-chloro-2-fluorophenyl)methoxy]-5-(chloromethyl)benzene
CID 107745268
2-bromo-1-[(3-bromo-4-fluorophenyl)methoxy]-4-(chloromethyl)benzene
CID 63534718
6-bromo-2-(bromomethyl)-3-fluoro-4-iodopyridine
CID 172578097
1,3-dibromo-2-[(5-bromo-2-fluorophenyl)methoxy]-5-(chloromethyl)benzene
CID 107745416

Frequently Asked Questions

What is the IUPAC name of 1-bromo-5-(chloromethyl)-2-fluoro-3-iodobenzene?
The IUPAC name of 1-bromo-5-(chloromethyl)-2-fluoro-3-iodobenzene (CID 131331850) is 1-bromo-5-(chloromethyl)-2-fluoro-3-iodobenzene.
What is the SMILES notation for 1-bromo-5-(chloromethyl)-2-fluoro-3-iodobenzene?
The canonical SMILES for 1-bromo-5-(chloromethyl)-2-fluoro-3-iodobenzene is Fc1c(Br)cc(CCl)cc1I.
What is the InChIKey of 1-bromo-5-(chloromethyl)-2-fluoro-3-iodobenzene?
The InChIKey is XKRKONLQWZQPNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4BrClFI/c8-5-1-4(3-9)2-6(11)7(5)10/h1-2H,3H2.
What are the key properties of 1-bromo-5-(chloromethyl)-2-fluoro-3-iodobenzene?
1-bromo-5-(chloromethyl)-2-fluoro-3-iodobenzene has a molecular weight of 349.37 g/mol, XLogP of 3.93, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-5-(chloromethyl)-2-fluoro-3-iodobenzene is sourced from PubChem (CID 131331850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).