4-bromo-3-fluoro-2-(methyliminomethyl)aniline

C8H8BrFN2 — CID 146323863

IUPAC4-bromo-3-fluoro-2-(methyliminomethyl)aniline
SMILESC/N=C/c1c(N)ccc(Br)c1F
InChIInChI=1S/C8H8BrFN2/c1-12-4-5-7(11)3-2-6(9)8(5)10/h2-4H,11H2,1H3/b12-4+
InChIKeyLLJYKADBRNRUHU-UUILKARUSA-N
MW231.07 g/mol
LogP2.22
Rot. Bonds1

About 4-bromo-3-fluoro-2-(methyliminomethyl)aniline

4-bromo-3-fluoro-2-(methyliminomethyl)aniline (PubChem CID 146323863) has the molecular formula C8H8BrFN2 and a molecular weight of 231.07 g/mol. Its IUPAC name is 4-bromo-3-fluoro-2-(methyliminomethyl)aniline.

Molecular Properties

Compound Name4-bromo-3-fluoro-2-(methyliminomethyl)aniline
PubChem CID146323863
Molecular FormulaC8H8BrFN2
Molecular Weight231.07 g/mol
Exact Mass229.99
IUPAC Name4-bromo-3-fluoro-2-(methyliminomethyl)aniline
SMILESC/N=C/c1c(N)ccc(Br)c1F
InChIInChI=1S/C8H8BrFN2/c1-12-4-5-7(11)3-2-6(9)8(5)10/h2-4H,11H2,1H3/b12-4+
InChIKeyLLJYKADBRNRUHU-UUILKARUSA-N
XLogP2.22
TPSA38.38 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.07
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-fluoro-2-(methyliminomethyl)aniline?
The IUPAC name of 4-bromo-3-fluoro-2-(methyliminomethyl)aniline (CID 146323863) is 4-bromo-3-fluoro-2-(methyliminomethyl)aniline.
What is the SMILES notation for 4-bromo-3-fluoro-2-(methyliminomethyl)aniline?
The canonical SMILES for 4-bromo-3-fluoro-2-(methyliminomethyl)aniline is C/N=C/c1c(N)ccc(Br)c1F.
What is the InChIKey of 4-bromo-3-fluoro-2-(methyliminomethyl)aniline?
The InChIKey is LLJYKADBRNRUHU-UUILKARUSA-N. The full InChI is InChI=1S/C8H8BrFN2/c1-12-4-5-7(11)3-2-6(9)8(5)10/h2-4H,11H2,1H3/b12-4+.
What are the key properties of 4-bromo-3-fluoro-2-(methyliminomethyl)aniline?
4-bromo-3-fluoro-2-(methyliminomethyl)aniline has a molecular weight of 231.07 g/mol, XLogP of 2.22, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-fluoro-2-(methyliminomethyl)aniline is sourced from PubChem (CID 146323863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).