5-bromo-2-(difluoromethoxy)aniline

C7H6BrF2NO — CID 50989653

IUPAC5-bromo-2-(difluoromethoxy)aniline
SMILESNc1cc(Br)ccc1OC(F)F
InChIInChI=1S/C7H6BrF2NO/c8-4-1-2-6(5(11)3-4)12-7(9)10/h1-3,7H,11H2
InChIKeyUMLLZNUIVKDJHI-UHFFFAOYSA-N
MW238.03 g/mol
LogP2.63
Rot. Bonds2

About 5-bromo-2-(difluoromethoxy)aniline

5-bromo-2-(difluoromethoxy)aniline (PubChem CID 50989653) has the molecular formula C7H6BrF2NO and a molecular weight of 238.03 g/mol. Its IUPAC name is 5-bromo-2-(difluoromethoxy)aniline.

Molecular Properties

Compound Name5-bromo-2-(difluoromethoxy)aniline
PubChem CID50989653
Molecular FormulaC7H6BrF2NO
Molecular Weight238.03 g/mol
Exact Mass236.96
IUPAC Name5-bromo-2-(difluoromethoxy)aniline
SMILESNc1cc(Br)ccc1OC(F)F
InChIInChI=1S/C7H6BrF2NO/c8-4-1-2-6(5(11)3-4)12-7(9)10/h1-3,7H,11H2
InChIKeyUMLLZNUIVKDJHI-UHFFFAOYSA-N
XLogP2.63
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.03
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(difluoromethoxy)aniline?
The IUPAC name of 5-bromo-2-(difluoromethoxy)aniline (CID 50989653) is 5-bromo-2-(difluoromethoxy)aniline.
What is the SMILES notation for 5-bromo-2-(difluoromethoxy)aniline?
The canonical SMILES for 5-bromo-2-(difluoromethoxy)aniline is Nc1cc(Br)ccc1OC(F)F.
What is the InChIKey of 5-bromo-2-(difluoromethoxy)aniline?
The InChIKey is UMLLZNUIVKDJHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BrF2NO/c8-4-1-2-6(5(11)3-4)12-7(9)10/h1-3,7H,11H2.
What are the key properties of 5-bromo-2-(difluoromethoxy)aniline?
5-bromo-2-(difluoromethoxy)aniline has a molecular weight of 238.03 g/mol, XLogP of 2.63, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(difluoromethoxy)aniline is sourced from PubChem (CID 50989653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).