4-bromo-3-fluoro-N'-methanimidoylbenzenecarboximidamide

C8H7BrFN3 — CID 143629562

IUPAC4-bromo-3-fluoro-N'-methanimidoylbenzenecarboximidamide
SMILES[H]/N=C/N=C(\N)c1ccc(Br)c(F)c1
InChIInChI=1S/C8H7BrFN3/c9-6-2-1-5(3-7(6)10)8(12)13-4-11/h1-4H,(H3,11,12,13)
InChIKeyWXCIPYNFGBNJHH-UHFFFAOYSA-N
MW244.07 g/mol
LogP1.90
Rot. Bonds2

About 4-bromo-3-fluoro-N'-methanimidoylbenzenecarboximidamide

4-bromo-3-fluoro-N'-methanimidoylbenzenecarboximidamide (PubChem CID 143629562) has the molecular formula C8H7BrFN3 and a molecular weight of 244.07 g/mol. Its IUPAC name is 4-bromo-3-fluoro-N'-methanimidoylbenzenecarboximidamide.

Molecular Properties

Compound Name4-bromo-3-fluoro-N'-methanimidoylbenzenecarboximidamide
PubChem CID143629562
Molecular FormulaC8H7BrFN3
Molecular Weight244.07 g/mol
Exact Mass242.98
IUPAC Name4-bromo-3-fluoro-N'-methanimidoylbenzenecarboximidamide
SMILES[H]/N=C/N=C(\N)c1ccc(Br)c(F)c1
InChIInChI=1S/C8H7BrFN3/c9-6-2-1-5(3-7(6)10)8(12)13-4-11/h1-4H,(H3,11,12,13)
InChIKeyWXCIPYNFGBNJHH-UHFFFAOYSA-N
XLogP1.90
TPSA62.23 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.07
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-fluoro-N'-methanimidoylbenzenecarboximidamide?
The IUPAC name of 4-bromo-3-fluoro-N'-methanimidoylbenzenecarboximidamide (CID 143629562) is 4-bromo-3-fluoro-N'-methanimidoylbenzenecarboximidamide.
What is the SMILES notation for 4-bromo-3-fluoro-N'-methanimidoylbenzenecarboximidamide?
The canonical SMILES for 4-bromo-3-fluoro-N'-methanimidoylbenzenecarboximidamide is [H]/N=C/N=C(\N)c1ccc(Br)c(F)c1.
What is the InChIKey of 4-bromo-3-fluoro-N'-methanimidoylbenzenecarboximidamide?
The InChIKey is WXCIPYNFGBNJHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrFN3/c9-6-2-1-5(3-7(6)10)8(12)13-4-11/h1-4H,(H3,11,12,13).
What are the key properties of 4-bromo-3-fluoro-N'-methanimidoylbenzenecarboximidamide?
4-bromo-3-fluoro-N'-methanimidoylbenzenecarboximidamide has a molecular weight of 244.07 g/mol, XLogP of 1.90, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-fluoro-N'-methanimidoylbenzenecarboximidamide is sourced from PubChem (CID 143629562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).