N'-[3-(3-fluoro-4-methylphenyl)-1,3-diazinan-1-yl]-N-methylidenecarbamimidoyl bromide

C13H16BrFN4 — CID 134415347

IUPACN'-[3-(3-fluoro-4-methylphenyl)-1,3-diazinan-1-yl]-N-methylidenecarbamimidoyl bromide
SMILESC=N/C(Br)=N\N1CCCN(c2ccc(C)c(F)c2)C1
InChIInChI=1S/C13H16BrFN4/c1-10-4-5-11(8-12(10)15)18-6-3-7-19(9-18)17-13(14)16-2/h4-5,8H,2-3,6-7,9H2,1H3/b17-13-
InChIKeyHEAGNHQYROLLLU-LGMDPLHJSA-N
MW327.20 g/mol
LogP2.97
Rot. Bonds2

About N'-[3-(3-fluoro-4-methylphenyl)-1,3-diazinan-1-yl]-N-methylidenecarbamimidoyl bromide

N'-[3-(3-fluoro-4-methylphenyl)-1,3-diazinan-1-yl]-N-methylidenecarbamimidoyl bromide (PubChem CID 134415347) has the molecular formula C13H16BrFN4 and a molecular weight of 327.20 g/mol. Its IUPAC name is N'-[3-(3-fluoro-4-methylphenyl)-1,3-diazinan-1-yl]-N-methylidenecarbamimidoyl bromide.

Molecular Properties

Compound NameN'-[3-(3-fluoro-4-methylphenyl)-1,3-diazinan-1-yl]-N-methylidenecarbamimidoyl bromide
PubChem CID134415347
Molecular FormulaC13H16BrFN4
Molecular Weight327.20 g/mol
Exact Mass326.05
IUPAC NameN'-[3-(3-fluoro-4-methylphenyl)-1,3-diazinan-1-yl]-N-methylidenecarbamimidoyl bromide
SMILESC=N/C(Br)=N\N1CCCN(c2ccc(C)c(F)c2)C1
InChIInChI=1S/C13H16BrFN4/c1-10-4-5-11(8-12(10)15)18-6-3-7-19(9-18)17-13(14)16-2/h4-5,8H,2-3,6-7,9H2,1H3/b17-13-
InChIKeyHEAGNHQYROLLLU-LGMDPLHJSA-N
XLogP2.97
TPSA31.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.20
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[3-(3-fluoro-4-methylphenyl)-1,3-diazinan-1-yl]-N-methylidenecarbamimidoyl bromide?
The IUPAC name of N'-[3-(3-fluoro-4-methylphenyl)-1,3-diazinan-1-yl]-N-methylidenecarbamimidoyl bromide (CID 134415347) is N'-[3-(3-fluoro-4-methylphenyl)-1,3-diazinan-1-yl]-N-methylidenecarbamimidoyl bromide.
What is the SMILES notation for N'-[3-(3-fluoro-4-methylphenyl)-1,3-diazinan-1-yl]-N-methylidenecarbamimidoyl bromide?
The canonical SMILES for N'-[3-(3-fluoro-4-methylphenyl)-1,3-diazinan-1-yl]-N-methylidenecarbamimidoyl bromide is C=N/C(Br)=N\N1CCCN(c2ccc(C)c(F)c2)C1.
What is the InChIKey of N'-[3-(3-fluoro-4-methylphenyl)-1,3-diazinan-1-yl]-N-methylidenecarbamimidoyl bromide?
The InChIKey is HEAGNHQYROLLLU-LGMDPLHJSA-N. The full InChI is InChI=1S/C13H16BrFN4/c1-10-4-5-11(8-12(10)15)18-6-3-7-19(9-18)17-13(14)16-2/h4-5,8H,2-3,6-7,9H2,1H3/b17-13-.
What are the key properties of N'-[3-(3-fluoro-4-methylphenyl)-1,3-diazinan-1-yl]-N-methylidenecarbamimidoyl bromide?
N'-[3-(3-fluoro-4-methylphenyl)-1,3-diazinan-1-yl]-N-methylidenecarbamimidoyl bromide has a molecular weight of 327.20 g/mol, XLogP of 2.97, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[3-(3-fluoro-4-methylphenyl)-1,3-diazinan-1-yl]-N-methylidenecarbamimidoyl bromide is sourced from PubChem (CID 134415347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).