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

C6H3BrF2IN — CID 171518505

IUPAC5-bromo-3,4-difluoro-2-iodoaniline
SMILESNc1cc(Br)c(F)c(F)c1I
InChIInChI=1S/C6H3BrF2IN/c7-2-1-3(11)6(10)5(9)4(2)8/h1H,11H2
InChIKeyAWLAAOJDAOLQCM-UHFFFAOYSA-N
MW333.90 g/mol
LogP2.91
Rot. Bonds

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

5-bromo-3,4-difluoro-2-iodoaniline (PubChem CID 171518505) has the molecular formula C6H3BrF2IN and a molecular weight of 333.90 g/mol. Its IUPAC name is 5-bromo-3,4-difluoro-2-iodoaniline.

Molecular Properties

Compound Name5-bromo-3,4-difluoro-2-iodoaniline
PubChem CID171518505
Molecular FormulaC6H3BrF2IN
Molecular Weight333.90 g/mol
Exact Mass332.85
IUPAC Name5-bromo-3,4-difluoro-2-iodoaniline
SMILESNc1cc(Br)c(F)c(F)c1I
InChIInChI=1S/C6H3BrF2IN/c7-2-1-3(11)6(10)5(9)4(2)8/h1H,11H2
InChIKeyAWLAAOJDAOLQCM-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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Related Compounds

3-Bromoaniline
CID 11562
4-Bromo-3-fluoroaniline
CID 821848
2-Bromo-4-fluoroaniline
CID 242873
4-Bromo-2,6-difluoroaniline
CID 610191
5-Bromo-2-fluoroaniline
CID 2769407
3-Bromo-4-fluoroaniline
CID 2779286
2-Bromo-3,4-difluoroaniline
CID 22731604
4-Bromo-3,5-difluoroaniline
CID 2736260
2-Bromo-4,5-difluoroaniline
CID 11206558
3,5-Dibromoaniline
CID 221512
4-Bromo-2-fluoroaniline
CID 123050
4-Bromo-2-iodoaniline
CID 823934

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3,4-difluoro-2-iodoaniline?
The IUPAC name of 5-bromo-3,4-difluoro-2-iodoaniline (CID 171518505) is 5-bromo-3,4-difluoro-2-iodoaniline.
What is the SMILES notation for 5-bromo-3,4-difluoro-2-iodoaniline?
The canonical SMILES for 5-bromo-3,4-difluoro-2-iodoaniline is Nc1cc(Br)c(F)c(F)c1I.
What is the InChIKey of 5-bromo-3,4-difluoro-2-iodoaniline?
The InChIKey is AWLAAOJDAOLQCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3BrF2IN/c7-2-1-3(11)6(10)5(9)4(2)8/h1H,11H2.
What are the key properties of 5-bromo-3,4-difluoro-2-iodoaniline?
5-bromo-3,4-difluoro-2-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 5-bromo-3,4-difluoro-2-iodoaniline is sourced from PubChem (CID 171518505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).