2-[(2-bromo-5-fluorophenyl)methyl]-1-(2-methylprop-2-enyl)guanidine

C12H15BrFN3 — CID 75511951

IUPAC2-[(2-bromo-5-fluorophenyl)methyl]-1-(2-methylprop-2-enyl)guanidine
SMILESC=C(C)CN/C(N)=N/Cc1cc(F)ccc1Br
InChIInChI=1S/C12H15BrFN3/c1-8(2)6-16-12(15)17-7-9-5-10(14)3-4-11(9)13/h3-5H,1,6-7H2,2H3,(H3,15,16,17)
InChIKeyGECCLZBFFZBQQI-UHFFFAOYSA-N
MW300.18 g/mol
LogP2.57
Rot. Bonds4

About 2-[(2-bromo-5-fluorophenyl)methyl]-1-(2-methylprop-2-enyl)guanidine

2-[(2-bromo-5-fluorophenyl)methyl]-1-(2-methylprop-2-enyl)guanidine (PubChem CID 75511951) has the molecular formula C12H15BrFN3 and a molecular weight of 300.18 g/mol. Its IUPAC name is 2-[(2-bromo-5-fluorophenyl)methyl]-1-(2-methylprop-2-enyl)guanidine.

Molecular Properties

Compound Name2-[(2-bromo-5-fluorophenyl)methyl]-1-(2-methylprop-2-enyl)guanidine
PubChem CID75511951
Molecular FormulaC12H15BrFN3
Molecular Weight300.18 g/mol
Exact Mass299.04
IUPAC Name2-[(2-bromo-5-fluorophenyl)methyl]-1-(2-methylprop-2-enyl)guanidine
SMILESC=C(C)CN/C(N)=N/Cc1cc(F)ccc1Br
InChIInChI=1S/C12H15BrFN3/c1-8(2)6-16-12(15)17-7-9-5-10(14)3-4-11(9)13/h3-5H,1,6-7H2,2H3,(H3,15,16,17)
InChIKeyGECCLZBFFZBQQI-UHFFFAOYSA-N
XLogP2.57
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.18
LogP ≤ 52.57
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-5-fluorophenyl)methyl]-1-(2-methylprop-2-enyl)guanidine?
The IUPAC name of 2-[(2-bromo-5-fluorophenyl)methyl]-1-(2-methylprop-2-enyl)guanidine (CID 75511951) is 2-[(2-bromo-5-fluorophenyl)methyl]-1-(2-methylprop-2-enyl)guanidine.
What is the SMILES notation for 2-[(2-bromo-5-fluorophenyl)methyl]-1-(2-methylprop-2-enyl)guanidine?
The canonical SMILES for 2-[(2-bromo-5-fluorophenyl)methyl]-1-(2-methylprop-2-enyl)guanidine is C=C(C)CN/C(N)=N/Cc1cc(F)ccc1Br.
What is the InChIKey of 2-[(2-bromo-5-fluorophenyl)methyl]-1-(2-methylprop-2-enyl)guanidine?
The InChIKey is GECCLZBFFZBQQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrFN3/c1-8(2)6-16-12(15)17-7-9-5-10(14)3-4-11(9)13/h3-5H,1,6-7H2,2H3,(H3,15,16,17).
What are the key properties of 2-[(2-bromo-5-fluorophenyl)methyl]-1-(2-methylprop-2-enyl)guanidine?
2-[(2-bromo-5-fluorophenyl)methyl]-1-(2-methylprop-2-enyl)guanidine has a molecular weight of 300.18 g/mol, XLogP of 2.57, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromo-5-fluorophenyl)methyl]-1-(2-methylprop-2-enyl)guanidine is sourced from PubChem (CID 75511951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).