3-bromo-4-fluoro-N'-(methylaminomethyl)benzenecarboximidamide

C9H11BrFN3 — CID 70985180

IUPAC3-bromo-4-fluoro-N'-(methylaminomethyl)benzenecarboximidamide
SMILESCNCN=C(N)c1ccc(F)c(Br)c1
InChIInChI=1S/C9H11BrFN3/c1-13-5-14-9(12)6-2-3-8(11)7(10)4-6/h2-4,13H,5H2,1H3,(H2,12,14)
InChIKeyOXTDUXMADOYCER-UHFFFAOYSA-N
MW260.11 g/mol
LogP1.47
Rot. Bonds3

About 3-bromo-4-fluoro-N'-(methylaminomethyl)benzenecarboximidamide

3-bromo-4-fluoro-N'-(methylaminomethyl)benzenecarboximidamide (PubChem CID 70985180) has the molecular formula C9H11BrFN3 and a molecular weight of 260.11 g/mol. Its IUPAC name is 3-bromo-4-fluoro-N'-(methylaminomethyl)benzenecarboximidamide.

Molecular Properties

Compound Name3-bromo-4-fluoro-N'-(methylaminomethyl)benzenecarboximidamide
PubChem CID70985180
Molecular FormulaC9H11BrFN3
Molecular Weight260.11 g/mol
Exact Mass259.01
IUPAC Name3-bromo-4-fluoro-N'-(methylaminomethyl)benzenecarboximidamide
SMILESCNCN=C(N)c1ccc(F)c(Br)c1
InChIInChI=1S/C9H11BrFN3/c1-13-5-14-9(12)6-2-3-8(11)7(10)4-6/h2-4,13H,5H2,1H3,(H2,12,14)
InChIKeyOXTDUXMADOYCER-UHFFFAOYSA-N
XLogP1.47
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.11
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 3-bromo-4-fluoro-N'-(methylaminomethyl)benzenecarboximidamide?
The IUPAC name of 3-bromo-4-fluoro-N'-(methylaminomethyl)benzenecarboximidamide (CID 70985180) is 3-bromo-4-fluoro-N'-(methylaminomethyl)benzenecarboximidamide.
What is the SMILES notation for 3-bromo-4-fluoro-N'-(methylaminomethyl)benzenecarboximidamide?
The canonical SMILES for 3-bromo-4-fluoro-N'-(methylaminomethyl)benzenecarboximidamide is CNCN=C(N)c1ccc(F)c(Br)c1.
What is the InChIKey of 3-bromo-4-fluoro-N'-(methylaminomethyl)benzenecarboximidamide?
The InChIKey is OXTDUXMADOYCER-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrFN3/c1-13-5-14-9(12)6-2-3-8(11)7(10)4-6/h2-4,13H,5H2,1H3,(H2,12,14).
What are the key properties of 3-bromo-4-fluoro-N'-(methylaminomethyl)benzenecarboximidamide?
3-bromo-4-fluoro-N'-(methylaminomethyl)benzenecarboximidamide has a molecular weight of 260.11 g/mol, XLogP of 1.47, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-fluoro-N'-(methylaminomethyl)benzenecarboximidamide is sourced from PubChem (CID 70985180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).