3-bromo-N'-cyano-4-fluorobenzenecarboximidamide

C8H5BrFN3 — CID 59475732

IUPAC3-bromo-N'-cyano-4-fluorobenzenecarboximidamide
SMILESN#C/N=C(\N)c1ccc(F)c(Br)c1
InChIInChI=1S/C8H5BrFN3/c9-6-3-5(1-2-7(6)10)8(12)13-4-11/h1-3H,(H2,12,13)
InChIKeyRLFOVAALVFUJLN-UHFFFAOYSA-N
MW242.05 g/mol
LogP1.77
Rot. Bonds1

About 3-bromo-N'-cyano-4-fluorobenzenecarboximidamide

3-bromo-N'-cyano-4-fluorobenzenecarboximidamide (PubChem CID 59475732) has the molecular formula C8H5BrFN3 and a molecular weight of 242.05 g/mol. Its IUPAC name is 3-bromo-N'-cyano-4-fluorobenzenecarboximidamide.

Molecular Properties

Compound Name3-bromo-N'-cyano-4-fluorobenzenecarboximidamide
PubChem CID59475732
Molecular FormulaC8H5BrFN3
Molecular Weight242.05 g/mol
Exact Mass240.97
IUPAC Name3-bromo-N'-cyano-4-fluorobenzenecarboximidamide
SMILESN#C/N=C(\N)c1ccc(F)c(Br)c1
InChIInChI=1S/C8H5BrFN3/c9-6-3-5(1-2-7(6)10)8(12)13-4-11/h1-3H,(H2,12,13)
InChIKeyRLFOVAALVFUJLN-UHFFFAOYSA-N
XLogP1.77
TPSA62.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.05
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'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 3-bromo-N'-cyano-4-fluorobenzenecarboximidamide?
The IUPAC name of 3-bromo-N'-cyano-4-fluorobenzenecarboximidamide (CID 59475732) is 3-bromo-N'-cyano-4-fluorobenzenecarboximidamide.
What is the SMILES notation for 3-bromo-N'-cyano-4-fluorobenzenecarboximidamide?
The canonical SMILES for 3-bromo-N'-cyano-4-fluorobenzenecarboximidamide is N#C/N=C(\N)c1ccc(F)c(Br)c1.
What is the InChIKey of 3-bromo-N'-cyano-4-fluorobenzenecarboximidamide?
The InChIKey is RLFOVAALVFUJLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrFN3/c9-6-3-5(1-2-7(6)10)8(12)13-4-11/h1-3H,(H2,12,13).
What are the key properties of 3-bromo-N'-cyano-4-fluorobenzenecarboximidamide?
3-bromo-N'-cyano-4-fluorobenzenecarboximidamide has a molecular weight of 242.05 g/mol, XLogP of 1.77, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N'-cyano-4-fluorobenzenecarboximidamide is sourced from PubChem (CID 59475732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).