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

C7H6BrFIN — CID 166039469

IUPAC4-bromo-5-fluoro-2-iodo-3-methylaniline
SMILESCc1c(Br)c(F)cc(N)c1I
InChIInChI=1S/C7H6BrFIN/c1-3-6(8)4(9)2-5(11)7(3)10/h2H,11H2,1H3
InChIKeyXKBAUAFZDPZGJB-UHFFFAOYSA-N
MW329.94 g/mol
LogP3.08
Rot. Bonds

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

4-bromo-5-fluoro-2-iodo-3-methylaniline (PubChem CID 166039469) has the molecular formula C7H6BrFIN and a molecular weight of 329.94 g/mol. Its IUPAC name is 4-bromo-5-fluoro-2-iodo-3-methylaniline.

Molecular Properties

Compound Name4-bromo-5-fluoro-2-iodo-3-methylaniline
PubChem CID166039469
Molecular FormulaC7H6BrFIN
Molecular Weight329.94 g/mol
Exact Mass328.87
IUPAC Name4-bromo-5-fluoro-2-iodo-3-methylaniline
SMILESCc1c(Br)c(F)cc(N)c1I
InChIInChI=1S/C7H6BrFIN/c1-3-6(8)4(9)2-5(11)7(3)10/h2H,11H2,1H3
InChIKeyXKBAUAFZDPZGJB-UHFFFAOYSA-N
XLogP3.08
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.94
LogP ≤ 53.08
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 4-bromo-5-fluoro-2-iodo-3-methylaniline?
The IUPAC name of 4-bromo-5-fluoro-2-iodo-3-methylaniline (CID 166039469) is 4-bromo-5-fluoro-2-iodo-3-methylaniline.
What is the SMILES notation for 4-bromo-5-fluoro-2-iodo-3-methylaniline?
The canonical SMILES for 4-bromo-5-fluoro-2-iodo-3-methylaniline is Cc1c(Br)c(F)cc(N)c1I.
What is the InChIKey of 4-bromo-5-fluoro-2-iodo-3-methylaniline?
The InChIKey is XKBAUAFZDPZGJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BrFIN/c1-3-6(8)4(9)2-5(11)7(3)10/h2H,11H2,1H3.
What are the key properties of 4-bromo-5-fluoro-2-iodo-3-methylaniline?
4-bromo-5-fluoro-2-iodo-3-methylaniline has a molecular weight of 329.94 g/mol, XLogP of 3.08, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-fluoro-2-iodo-3-methylaniline is sourced from PubChem (CID 166039469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).