2-(4-bromo-2-fluorophenyl)-N-ethyl-1-methyl-5-methylideneimidazol-4-imine

C13H13BrFN3 — CID 155325608

IUPAC2-(4-bromo-2-fluorophenyl)-N-ethyl-1-methyl-5-methylideneimidazol-4-imine
SMILESC=C1/C(=N/CC)N=C(c2ccc(Br)cc2F)N1C
InChIInChI=1S/C13H13BrFN3/c1-4-16-12-8(2)18(3)13(17-12)10-6-5-9(14)7-11(10)15/h5-7H,2,4H2,1,3H3/b16-12-
InChIKeyPHLRQMXAXBXGIZ-VBKFSLOCSA-N
MW310.17 g/mol
LogP3.21
Rot. Bonds2

About 2-(4-bromo-2-fluorophenyl)-N-ethyl-1-methyl-5-methylideneimidazol-4-imine

2-(4-bromo-2-fluorophenyl)-N-ethyl-1-methyl-5-methylideneimidazol-4-imine (PubChem CID 155325608) has the molecular formula C13H13BrFN3 and a molecular weight of 310.17 g/mol. Its IUPAC name is 2-(4-bromo-2-fluorophenyl)-N-ethyl-1-methyl-5-methylideneimidazol-4-imine.

Molecular Properties

Compound Name2-(4-bromo-2-fluorophenyl)-N-ethyl-1-methyl-5-methylideneimidazol-4-imine
PubChem CID155325608
Molecular FormulaC13H13BrFN3
Molecular Weight310.17 g/mol
Exact Mass309.03
IUPAC Name2-(4-bromo-2-fluorophenyl)-N-ethyl-1-methyl-5-methylideneimidazol-4-imine
SMILESC=C1/C(=N/CC)N=C(c2ccc(Br)cc2F)N1C
InChIInChI=1S/C13H13BrFN3/c1-4-16-12-8(2)18(3)13(17-12)10-6-5-9(14)7-11(10)15/h5-7H,2,4H2,1,3H3/b16-12-
InChIKeyPHLRQMXAXBXGIZ-VBKFSLOCSA-N
XLogP3.21
TPSA27.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.17
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-(4-bromo-2-fluorophenyl)-N-ethyl-1-methyl-5-methylideneimidazol-4-imine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-fluorophenyl)-N-ethyl-1-methyl-5-methylideneimidazol-4-imine?
The IUPAC name of 2-(4-bromo-2-fluorophenyl)-N-ethyl-1-methyl-5-methylideneimidazol-4-imine (CID 155325608) is 2-(4-bromo-2-fluorophenyl)-N-ethyl-1-methyl-5-methylideneimidazol-4-imine.
What is the SMILES notation for 2-(4-bromo-2-fluorophenyl)-N-ethyl-1-methyl-5-methylideneimidazol-4-imine?
The canonical SMILES for 2-(4-bromo-2-fluorophenyl)-N-ethyl-1-methyl-5-methylideneimidazol-4-imine is C=C1/C(=N/CC)N=C(c2ccc(Br)cc2F)N1C.
What is the InChIKey of 2-(4-bromo-2-fluorophenyl)-N-ethyl-1-methyl-5-methylideneimidazol-4-imine?
The InChIKey is PHLRQMXAXBXGIZ-VBKFSLOCSA-N. The full InChI is InChI=1S/C13H13BrFN3/c1-4-16-12-8(2)18(3)13(17-12)10-6-5-9(14)7-11(10)15/h5-7H,2,4H2,1,3H3/b16-12-.
What are the key properties of 2-(4-bromo-2-fluorophenyl)-N-ethyl-1-methyl-5-methylideneimidazol-4-imine?
2-(4-bromo-2-fluorophenyl)-N-ethyl-1-methyl-5-methylideneimidazol-4-imine has a molecular weight of 310.17 g/mol, XLogP of 3.21, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-fluorophenyl)-N-ethyl-1-methyl-5-methylideneimidazol-4-imine is sourced from PubChem (CID 155325608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).