3-bromo-4-fluoro-2-methoxyaniline

C7H7BrFNO — CID 53395660

IUPAC3-bromo-4-fluoro-2-methoxyaniline
SMILESCOc1c(N)ccc(F)c1Br
InChIInChI=1S/C7H7BrFNO/c1-11-7-5(10)3-2-4(9)6(7)8/h2-3H,10H2,1H3
InChIKeySTJSFBKAABBREW-UHFFFAOYSA-N
MW220.04 g/mol
LogP2.18
Rot. Bonds1

About 3-bromo-4-fluoro-2-methoxyaniline

3-bromo-4-fluoro-2-methoxyaniline (PubChem CID 53395660) has the molecular formula C7H7BrFNO and a molecular weight of 220.04 g/mol. Its IUPAC name is 3-bromo-4-fluoro-2-methoxyaniline.

Molecular Properties

Compound Name3-bromo-4-fluoro-2-methoxyaniline
PubChem CID53395660
Molecular FormulaC7H7BrFNO
Molecular Weight220.04 g/mol
Exact Mass218.97
IUPAC Name3-bromo-4-fluoro-2-methoxyaniline
SMILESCOc1c(N)ccc(F)c1Br
InChIInChI=1S/C7H7BrFNO/c1-11-7-5(10)3-2-4(9)6(7)8/h2-3H,10H2,1H3
InChIKeySTJSFBKAABBREW-UHFFFAOYSA-N
XLogP2.18
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.04
LogP ≤ 52.18
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-4-fluoro-2-methoxyaniline?
The IUPAC name of 3-bromo-4-fluoro-2-methoxyaniline (CID 53395660) is 3-bromo-4-fluoro-2-methoxyaniline.
What is the SMILES notation for 3-bromo-4-fluoro-2-methoxyaniline?
The canonical SMILES for 3-bromo-4-fluoro-2-methoxyaniline is COc1c(N)ccc(F)c1Br.
What is the InChIKey of 3-bromo-4-fluoro-2-methoxyaniline?
The InChIKey is STJSFBKAABBREW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BrFNO/c1-11-7-5(10)3-2-4(9)6(7)8/h2-3H,10H2,1H3.
What are the key properties of 3-bromo-4-fluoro-2-methoxyaniline?
3-bromo-4-fluoro-2-methoxyaniline has a molecular weight of 220.04 g/mol, XLogP of 2.18, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-fluoro-2-methoxyaniline is sourced from PubChem (CID 53395660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).