4-bromo-2-(difluoromethoxy)aniline

C7H6BrF2NO — CID 26599242

IUPAC4-bromo-2-(difluoromethoxy)aniline
SMILESNc1ccc(Br)cc1OC(F)F
InChIInChI=1S/C7H6BrF2NO/c8-4-1-2-5(11)6(3-4)12-7(9)10/h1-3,7H,11H2
InChIKeyDXSGAWDYWNGHGR-UHFFFAOYSA-N
MW238.03 g/mol
LogP2.63
Rot. Bonds2

About 4-bromo-2-(difluoromethoxy)aniline

4-bromo-2-(difluoromethoxy)aniline (PubChem CID 26599242) has the molecular formula C7H6BrF2NO and a molecular weight of 238.03 g/mol. Its IUPAC name is 4-bromo-2-(difluoromethoxy)aniline.

Molecular Properties

Compound Name4-bromo-2-(difluoromethoxy)aniline
PubChem CID26599242
Molecular FormulaC7H6BrF2NO
Molecular Weight238.03 g/mol
Exact Mass236.96
IUPAC Name4-bromo-2-(difluoromethoxy)aniline
SMILESNc1ccc(Br)cc1OC(F)F
InChIInChI=1S/C7H6BrF2NO/c8-4-1-2-5(11)6(3-4)12-7(9)10/h1-3,7H,11H2
InChIKeyDXSGAWDYWNGHGR-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 4-bromo-2-(difluoromethoxy)aniline?
The IUPAC name of 4-bromo-2-(difluoromethoxy)aniline (CID 26599242) is 4-bromo-2-(difluoromethoxy)aniline.
What is the SMILES notation for 4-bromo-2-(difluoromethoxy)aniline?
The canonical SMILES for 4-bromo-2-(difluoromethoxy)aniline is Nc1ccc(Br)cc1OC(F)F.
What is the InChIKey of 4-bromo-2-(difluoromethoxy)aniline?
The InChIKey is DXSGAWDYWNGHGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BrF2NO/c8-4-1-2-5(11)6(3-4)12-7(9)10/h1-3,7H,11H2.
What are the key properties of 4-bromo-2-(difluoromethoxy)aniline?
4-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 4-bromo-2-(difluoromethoxy)aniline is sourced from PubChem (CID 26599242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).