3-bromo-4-chloro-5-fluoro-2-methylaniline

C7H6BrClFN — CID 139345965

IUPAC3-bromo-4-chloro-5-fluoro-2-methylaniline
SMILESCc1c(N)cc(F)c(Cl)c1Br
InChIInChI=1S/C7H6BrClFN/c1-3-5(11)2-4(10)7(9)6(3)8/h2H,11H2,1H3
InChIKeyKUNXZOZUAWARDC-UHFFFAOYSA-N
MW238.49 g/mol
LogP3.13
Rot. Bonds

About 3-bromo-4-chloro-5-fluoro-2-methylaniline

3-bromo-4-chloro-5-fluoro-2-methylaniline (PubChem CID 139345965) has the molecular formula C7H6BrClFN and a molecular weight of 238.49 g/mol. Its IUPAC name is 3-bromo-4-chloro-5-fluoro-2-methylaniline.

Molecular Properties

Compound Name3-bromo-4-chloro-5-fluoro-2-methylaniline
PubChem CID139345965
Molecular FormulaC7H6BrClFN
Molecular Weight238.49 g/mol
Exact Mass236.94
IUPAC Name3-bromo-4-chloro-5-fluoro-2-methylaniline
SMILESCc1c(N)cc(F)c(Cl)c1Br
InChIInChI=1S/C7H6BrClFN/c1-3-5(11)2-4(10)7(9)6(3)8/h2H,11H2,1H3
InChIKeyKUNXZOZUAWARDC-UHFFFAOYSA-N
XLogP3.13
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.49
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-chloro-5-fluoro-2-methylaniline?
The IUPAC name of 3-bromo-4-chloro-5-fluoro-2-methylaniline (CID 139345965) is 3-bromo-4-chloro-5-fluoro-2-methylaniline.
What is the SMILES notation for 3-bromo-4-chloro-5-fluoro-2-methylaniline?
The canonical SMILES for 3-bromo-4-chloro-5-fluoro-2-methylaniline is Cc1c(N)cc(F)c(Cl)c1Br.
What is the InChIKey of 3-bromo-4-chloro-5-fluoro-2-methylaniline?
The InChIKey is KUNXZOZUAWARDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BrClFN/c1-3-5(11)2-4(10)7(9)6(3)8/h2H,11H2,1H3.
What are the key properties of 3-bromo-4-chloro-5-fluoro-2-methylaniline?
3-bromo-4-chloro-5-fluoro-2-methylaniline has a molecular weight of 238.49 g/mol, XLogP of 3.13, 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-5-fluoro-2-methylaniline is sourced from PubChem (CID 139345965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).