1-[(5-bromo-2-fluorophenyl)methyl]-2-methylguanidine

C9H11BrFN3 — CID 62359168

IUPAC1-[(5-bromo-2-fluorophenyl)methyl]-2-methylguanidine
SMILESC/N=C(\N)NCc1cc(Br)ccc1F
InChIInChI=1S/C9H11BrFN3/c1-13-9(12)14-5-6-4-7(10)2-3-8(6)11/h2-4H,5H2,1H3,(H3,12,13,14)
InChIKeyXRQJBILFMAWGHN-UHFFFAOYSA-N
MW260.11 g/mol
LogP1.62
Rot. Bonds2

About 1-[(5-bromo-2-fluorophenyl)methyl]-2-methylguanidine

1-[(5-bromo-2-fluorophenyl)methyl]-2-methylguanidine (PubChem CID 62359168) has the molecular formula C9H11BrFN3 and a molecular weight of 260.11 g/mol. Its IUPAC name is 1-[(5-bromo-2-fluorophenyl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[(5-bromo-2-fluorophenyl)methyl]-2-methylguanidine
PubChem CID62359168
Molecular FormulaC9H11BrFN3
Molecular Weight260.11 g/mol
Exact Mass259.01
IUPAC Name1-[(5-bromo-2-fluorophenyl)methyl]-2-methylguanidine
SMILESC/N=C(\N)NCc1cc(Br)ccc1F
InChIInChI=1S/C9H11BrFN3/c1-13-9(12)14-5-6-4-7(10)2-3-8(6)11/h2-4H,5H2,1H3,(H3,12,13,14)
InChIKeyXRQJBILFMAWGHN-UHFFFAOYSA-N
XLogP1.62
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.11
LogP ≤ 51.62
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-2-fluorophenyl)methyl]-2-methylguanidine?
The IUPAC name of 1-[(5-bromo-2-fluorophenyl)methyl]-2-methylguanidine (CID 62359168) is 1-[(5-bromo-2-fluorophenyl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-[(5-bromo-2-fluorophenyl)methyl]-2-methylguanidine?
The canonical SMILES for 1-[(5-bromo-2-fluorophenyl)methyl]-2-methylguanidine is C/N=C(\N)NCc1cc(Br)ccc1F.
What is the InChIKey of 1-[(5-bromo-2-fluorophenyl)methyl]-2-methylguanidine?
The InChIKey is XRQJBILFMAWGHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrFN3/c1-13-9(12)14-5-6-4-7(10)2-3-8(6)11/h2-4H,5H2,1H3,(H3,12,13,14).
What are the key properties of 1-[(5-bromo-2-fluorophenyl)methyl]-2-methylguanidine?
1-[(5-bromo-2-fluorophenyl)methyl]-2-methylguanidine has a molecular weight of 260.11 g/mol, XLogP of 1.62, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromo-2-fluorophenyl)methyl]-2-methylguanidine is sourced from PubChem (CID 62359168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).