1-(2-bromoethyl)-3-chloro-2-(diiodomethyl)benzene

C9H8BrClI2 — CID 175283086

IUPAC1-(2-bromoethyl)-3-chloro-2-(diiodomethyl)benzene
SMILESClc1cccc(CCBr)c1C(I)I
InChIInChI=1S/C9H8BrClI2/c10-5-4-6-2-1-3-7(11)8(6)9(12)13/h1-3,9H,4-5H2
InChIKeyVSCDXFMMIWRLKX-UHFFFAOYSA-N
MW485.33 g/mol
LogP5.15
Rot. Bonds3

About 1-(2-bromoethyl)-3-chloro-2-(diiodomethyl)benzene

1-(2-bromoethyl)-3-chloro-2-(diiodomethyl)benzene (PubChem CID 175283086) has the molecular formula C9H8BrClI2 and a molecular weight of 485.33 g/mol. Its IUPAC name is 1-(2-bromoethyl)-3-chloro-2-(diiodomethyl)benzene.

Molecular Properties

Compound Name1-(2-bromoethyl)-3-chloro-2-(diiodomethyl)benzene
PubChem CID175283086
Molecular FormulaC9H8BrClI2
Molecular Weight485.33 g/mol
Exact Mass483.76
IUPAC Name1-(2-bromoethyl)-3-chloro-2-(diiodomethyl)benzene
SMILESClc1cccc(CCBr)c1C(I)I
InChIInChI=1S/C9H8BrClI2/c10-5-4-6-2-1-3-7(11)8(6)9(12)13/h1-3,9H,4-5H2
InChIKeyVSCDXFMMIWRLKX-UHFFFAOYSA-N
XLogP5.15
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.33
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1-(2-bromoethyl)-3-chloro-2-nitrobenzene
CID 151932665
1-(3-bromopropyl)-3-chloro-2-iodobenzene
CID 118824484
2-[1-bromo-2-(2-chlorophenyl)ethyl]-1,3-dichlorobenzene
CID 63543588
2-[3-chloro-2-(1-fluoroethyl)phenyl]ethanol
CID 117291223
1-(3-bromopropyl)-3-chloro-2-methylbenzene
CID 59407894
2-(2-bromoethyl)benzenethiol
CID 22048103
1,2-dichloro-3-(iodomethyl)benzene
CID 107310418
1-(2-bromoethyl)-2-(dichloromethyl)benzene
CID 86151728
2-(2-bromoethyl)-1-chloro-3-fluorobenzene
CID 53403497
1-(8-bromooctyl)-2-chlorobenzene
CID 18786455
1-(2-bromoethyl)-3-ethyl-2-fluorobenzene
CID 130140887
3-bromo-1-(2,6-dichlorophenyl)propane-1,2-diol
CID 171859547

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromoethyl)-3-chloro-2-(diiodomethyl)benzene?
The IUPAC name of 1-(2-bromoethyl)-3-chloro-2-(diiodomethyl)benzene (CID 175283086) is 1-(2-bromoethyl)-3-chloro-2-(diiodomethyl)benzene.
What is the SMILES notation for 1-(2-bromoethyl)-3-chloro-2-(diiodomethyl)benzene?
The canonical SMILES for 1-(2-bromoethyl)-3-chloro-2-(diiodomethyl)benzene is Clc1cccc(CCBr)c1C(I)I.
What is the InChIKey of 1-(2-bromoethyl)-3-chloro-2-(diiodomethyl)benzene?
The InChIKey is VSCDXFMMIWRLKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrClI2/c10-5-4-6-2-1-3-7(11)8(6)9(12)13/h1-3,9H,4-5H2.
What are the key properties of 1-(2-bromoethyl)-3-chloro-2-(diiodomethyl)benzene?
1-(2-bromoethyl)-3-chloro-2-(diiodomethyl)benzene has a molecular weight of 485.33 g/mol, XLogP of 5.15, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromoethyl)-3-chloro-2-(diiodomethyl)benzene is sourced from PubChem (CID 175283086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).