3-bromo-4-chloro-6-iodo-2-methylaniline

C7H6BrClIN — CID 168927967

IUPAC3-bromo-4-chloro-6-iodo-2-methylaniline
SMILESCc1c(N)c(I)cc(Cl)c1Br
InChIInChI=1S/C7H6BrClIN/c1-3-6(8)4(9)2-5(10)7(3)11/h2H,11H2,1H3
InChIKeyDGTWKIQULXUOBE-UHFFFAOYSA-N
MW346.39 g/mol
LogP3.60
Rot. Bonds

About 3-bromo-4-chloro-6-iodo-2-methylaniline

3-bromo-4-chloro-6-iodo-2-methylaniline (PubChem CID 168927967) has the molecular formula C7H6BrClIN and a molecular weight of 346.39 g/mol. Its IUPAC name is 3-bromo-4-chloro-6-iodo-2-methylaniline.

Molecular Properties

Compound Name3-bromo-4-chloro-6-iodo-2-methylaniline
PubChem CID168927967
Molecular FormulaC7H6BrClIN
Molecular Weight346.39 g/mol
Exact Mass344.84
IUPAC Name3-bromo-4-chloro-6-iodo-2-methylaniline
SMILESCc1c(N)c(I)cc(Cl)c1Br
InChIInChI=1S/C7H6BrClIN/c1-3-6(8)4(9)2-5(10)7(3)11/h2H,11H2,1H3
InChIKeyDGTWKIQULXUOBE-UHFFFAOYSA-N
XLogP3.60
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-chloro-6-iodo-2-methylaniline?
The IUPAC name of 3-bromo-4-chloro-6-iodo-2-methylaniline (CID 168927967) is 3-bromo-4-chloro-6-iodo-2-methylaniline.
What is the SMILES notation for 3-bromo-4-chloro-6-iodo-2-methylaniline?
The canonical SMILES for 3-bromo-4-chloro-6-iodo-2-methylaniline is Cc1c(N)c(I)cc(Cl)c1Br.
What is the InChIKey of 3-bromo-4-chloro-6-iodo-2-methylaniline?
The InChIKey is DGTWKIQULXUOBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BrClIN/c1-3-6(8)4(9)2-5(10)7(3)11/h2H,11H2,1H3.
What are the key properties of 3-bromo-4-chloro-6-iodo-2-methylaniline?
3-bromo-4-chloro-6-iodo-2-methylaniline has a molecular weight of 346.39 g/mol, XLogP of 3.60, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-chloro-6-iodo-2-methylaniline is sourced from PubChem (CID 168927967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).