2-bromo-3,6-difluoro-4-methoxyaniline

C7H6BrF2NO — CID 106701642

IUPAC2-bromo-3,6-difluoro-4-methoxyaniline
SMILESCOc1cc(F)c(N)c(Br)c1F
InChIInChI=1S/C7H6BrF2NO/c1-12-4-2-3(9)7(11)5(8)6(4)10/h2H,11H2,1H3
InChIKeyDWQYESSNSBMPHJ-UHFFFAOYSA-N
MW238.03 g/mol
LogP2.32
Rot. Bonds1

About 2-bromo-3,6-difluoro-4-methoxyaniline

2-bromo-3,6-difluoro-4-methoxyaniline (PubChem CID 106701642) has the molecular formula C7H6BrF2NO and a molecular weight of 238.03 g/mol. Its IUPAC name is 2-bromo-3,6-difluoro-4-methoxyaniline.

Molecular Properties

Compound Name2-bromo-3,6-difluoro-4-methoxyaniline
PubChem CID106701642
Molecular FormulaC7H6BrF2NO
Molecular Weight238.03 g/mol
Exact Mass236.96
IUPAC Name2-bromo-3,6-difluoro-4-methoxyaniline
SMILESCOc1cc(F)c(N)c(Br)c1F
InChIInChI=1S/C7H6BrF2NO/c1-12-4-2-3(9)7(11)5(8)6(4)10/h2H,11H2,1H3
InChIKeyDWQYESSNSBMPHJ-UHFFFAOYSA-N
XLogP2.32
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.03
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-3,6-difluoro-4-methoxyaniline?
The IUPAC name of 2-bromo-3,6-difluoro-4-methoxyaniline (CID 106701642) is 2-bromo-3,6-difluoro-4-methoxyaniline.
What is the SMILES notation for 2-bromo-3,6-difluoro-4-methoxyaniline?
The canonical SMILES for 2-bromo-3,6-difluoro-4-methoxyaniline is COc1cc(F)c(N)c(Br)c1F.
What is the InChIKey of 2-bromo-3,6-difluoro-4-methoxyaniline?
The InChIKey is DWQYESSNSBMPHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BrF2NO/c1-12-4-2-3(9)7(11)5(8)6(4)10/h2H,11H2,1H3.
What are the key properties of 2-bromo-3,6-difluoro-4-methoxyaniline?
2-bromo-3,6-difluoro-4-methoxyaniline has a molecular weight of 238.03 g/mol, XLogP of 2.32, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3,6-difluoro-4-methoxyaniline is sourced from PubChem (CID 106701642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).