2-bromo-3,5-difluoro-4-iodoaniline

C6H3BrF2IN — CID 106701637

IUPAC2-bromo-3,5-difluoro-4-iodoaniline
SMILESNc1cc(F)c(I)c(F)c1Br
InChIInChI=1S/C6H3BrF2IN/c7-4-3(11)1-2(8)6(10)5(4)9/h1H,11H2
InChIKeyYQCASJRUQJMYBU-UHFFFAOYSA-N
MW333.90 g/mol
LogP2.91
Rot. Bonds

About 2-bromo-3,5-difluoro-4-iodoaniline

2-bromo-3,5-difluoro-4-iodoaniline (PubChem CID 106701637) has the molecular formula C6H3BrF2IN and a molecular weight of 333.90 g/mol. Its IUPAC name is 2-bromo-3,5-difluoro-4-iodoaniline.

Molecular Properties

Compound Name2-bromo-3,5-difluoro-4-iodoaniline
PubChem CID106701637
Molecular FormulaC6H3BrF2IN
Molecular Weight333.90 g/mol
Exact Mass332.85
IUPAC Name2-bromo-3,5-difluoro-4-iodoaniline
SMILESNc1cc(F)c(I)c(F)c1Br
InChIInChI=1S/C6H3BrF2IN/c7-4-3(11)1-2(8)6(10)5(4)9/h1H,11H2
InChIKeyYQCASJRUQJMYBU-UHFFFAOYSA-N
XLogP2.91
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.90
LogP ≤ 52.91
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': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-3,5-difluoro-4-iodoaniline?
The IUPAC name of 2-bromo-3,5-difluoro-4-iodoaniline (CID 106701637) is 2-bromo-3,5-difluoro-4-iodoaniline.
What is the SMILES notation for 2-bromo-3,5-difluoro-4-iodoaniline?
The canonical SMILES for 2-bromo-3,5-difluoro-4-iodoaniline is Nc1cc(F)c(I)c(F)c1Br.
What is the InChIKey of 2-bromo-3,5-difluoro-4-iodoaniline?
The InChIKey is YQCASJRUQJMYBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3BrF2IN/c7-4-3(11)1-2(8)6(10)5(4)9/h1H,11H2.
What are the key properties of 2-bromo-3,5-difluoro-4-iodoaniline?
2-bromo-3,5-difluoro-4-iodoaniline has a molecular weight of 333.90 g/mol, XLogP of 2.91, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3,5-difluoro-4-iodoaniline is sourced from PubChem (CID 106701637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).