4-bromo-2,3-dichloro-N-methylaniline

C7H6BrCl2N — CID 104589247

IUPAC4-bromo-2,3-dichloro-N-methylaniline
SMILESCNc1ccc(Br)c(Cl)c1Cl
InChIInChI=1S/C7H6BrCl2N/c1-11-5-3-2-4(8)6(9)7(5)10/h2-3,11H,1H3
InChIKeyQKWDKXNUSMGULY-UHFFFAOYSA-N
MW254.94 g/mol
LogP3.80
Rot. Bonds1

About 4-bromo-2,3-dichloro-N-methylaniline

4-bromo-2,3-dichloro-N-methylaniline (PubChem CID 104589247) has the molecular formula C7H6BrCl2N and a molecular weight of 254.94 g/mol. Its IUPAC name is 4-bromo-2,3-dichloro-N-methylaniline.

Molecular Properties

Compound Name4-bromo-2,3-dichloro-N-methylaniline
PubChem CID104589247
Molecular FormulaC7H6BrCl2N
Molecular Weight254.94 g/mol
Exact Mass252.91
IUPAC Name4-bromo-2,3-dichloro-N-methylaniline
SMILESCNc1ccc(Br)c(Cl)c1Cl
InChIInChI=1S/C7H6BrCl2N/c1-11-5-3-2-4(8)6(9)7(5)10/h2-3,11H,1H3
InChIKeyQKWDKXNUSMGULY-UHFFFAOYSA-N
XLogP3.80
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.94
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2,3-dichloro-N-methylaniline?
The IUPAC name of 4-bromo-2,3-dichloro-N-methylaniline (CID 104589247) is 4-bromo-2,3-dichloro-N-methylaniline.
What is the SMILES notation for 4-bromo-2,3-dichloro-N-methylaniline?
The canonical SMILES for 4-bromo-2,3-dichloro-N-methylaniline is CNc1ccc(Br)c(Cl)c1Cl.
What is the InChIKey of 4-bromo-2,3-dichloro-N-methylaniline?
The InChIKey is QKWDKXNUSMGULY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BrCl2N/c1-11-5-3-2-4(8)6(9)7(5)10/h2-3,11H,1H3.
What are the key properties of 4-bromo-2,3-dichloro-N-methylaniline?
4-bromo-2,3-dichloro-N-methylaniline has a molecular weight of 254.94 g/mol, XLogP of 3.80, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2,3-dichloro-N-methylaniline is sourced from PubChem (CID 104589247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).