4-bromo-N-fluoro-2-methoxyaniline

C7H7BrFNO — CID 90902762

IUPAC4-bromo-N-fluoro-2-methoxyaniline
SMILESCOc1cc(Br)ccc1NF
InChIInChI=1S/C7H7BrFNO/c1-11-7-4-5(8)2-3-6(7)10-9/h2-4,10H,1H3
InChIKeySGCKVERLWPVWCF-UHFFFAOYSA-N
MW220.04 g/mol
LogP2.75
Rot. Bonds2

About 4-bromo-N-fluoro-2-methoxyaniline

4-bromo-N-fluoro-2-methoxyaniline (PubChem CID 90902762) has the molecular formula C7H7BrFNO and a molecular weight of 220.04 g/mol. Its IUPAC name is 4-bromo-N-fluoro-2-methoxyaniline.

Molecular Properties

Compound Name4-bromo-N-fluoro-2-methoxyaniline
PubChem CID90902762
Molecular FormulaC7H7BrFNO
Molecular Weight220.04 g/mol
Exact Mass218.97
IUPAC Name4-bromo-N-fluoro-2-methoxyaniline
SMILESCOc1cc(Br)ccc1NF
InChIInChI=1S/C7H7BrFNO/c1-11-7-4-5(8)2-3-6(7)10-9/h2-4,10H,1H3
InChIKeySGCKVERLWPVWCF-UHFFFAOYSA-N
XLogP2.75
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.04
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-fluoro-2-methoxyaniline?
The IUPAC name of 4-bromo-N-fluoro-2-methoxyaniline (CID 90902762) is 4-bromo-N-fluoro-2-methoxyaniline.
What is the SMILES notation for 4-bromo-N-fluoro-2-methoxyaniline?
The canonical SMILES for 4-bromo-N-fluoro-2-methoxyaniline is COc1cc(Br)ccc1NF.
What is the InChIKey of 4-bromo-N-fluoro-2-methoxyaniline?
The InChIKey is SGCKVERLWPVWCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BrFNO/c1-11-7-4-5(8)2-3-6(7)10-9/h2-4,10H,1H3.
What are the key properties of 4-bromo-N-fluoro-2-methoxyaniline?
4-bromo-N-fluoro-2-methoxyaniline has a molecular weight of 220.04 g/mol, XLogP of 2.75, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-fluoro-2-methoxyaniline is sourced from PubChem (CID 90902762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).