3-bromo-5-(difluoromethoxy)aniline

C7H6BrF2NO — CID 67053581

IUPAC3-bromo-5-(difluoromethoxy)aniline
SMILESNc1cc(Br)cc(OC(F)F)c1
InChIInChI=1S/C7H6BrF2NO/c8-4-1-5(11)3-6(2-4)12-7(9)10/h1-3,7H,11H2
InChIKeyBSJSHGSLFVAXAK-UHFFFAOYSA-N
MW238.03 g/mol
LogP2.63
Rot. Bonds2

About 3-bromo-5-(difluoromethoxy)aniline

3-bromo-5-(difluoromethoxy)aniline (PubChem CID 67053581) has the molecular formula C7H6BrF2NO and a molecular weight of 238.03 g/mol. Its IUPAC name is 3-bromo-5-(difluoromethoxy)aniline.

Molecular Properties

Compound Name3-bromo-5-(difluoromethoxy)aniline
PubChem CID67053581
Molecular FormulaC7H6BrF2NO
Molecular Weight238.03 g/mol
Exact Mass236.96
IUPAC Name3-bromo-5-(difluoromethoxy)aniline
SMILESNc1cc(Br)cc(OC(F)F)c1
InChIInChI=1S/C7H6BrF2NO/c8-4-1-5(11)3-6(2-4)12-7(9)10/h1-3,7H,11H2
InChIKeyBSJSHGSLFVAXAK-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 3-bromo-5-(difluoromethoxy)aniline?
The IUPAC name of 3-bromo-5-(difluoromethoxy)aniline (CID 67053581) is 3-bromo-5-(difluoromethoxy)aniline.
What is the SMILES notation for 3-bromo-5-(difluoromethoxy)aniline?
The canonical SMILES for 3-bromo-5-(difluoromethoxy)aniline is Nc1cc(Br)cc(OC(F)F)c1.
What is the InChIKey of 3-bromo-5-(difluoromethoxy)aniline?
The InChIKey is BSJSHGSLFVAXAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BrF2NO/c8-4-1-5(11)3-6(2-4)12-7(9)10/h1-3,7H,11H2.
What are the key properties of 3-bromo-5-(difluoromethoxy)aniline?
3-bromo-5-(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 3-bromo-5-(difluoromethoxy)aniline is sourced from PubChem (CID 67053581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).