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

C11H15BrFN3 — CID 62362009

IUPAC2-[(5-bromo-2-fluorophenyl)methyl]-1-propylguanidine
SMILESCCCN/C(N)=N/Cc1cc(Br)ccc1F
InChIInChI=1S/C11H15BrFN3/c1-2-5-15-11(14)16-7-8-6-9(12)3-4-10(8)13/h3-4,6H,2,5,7H2,1H3,(H3,14,15,16)
InChIKeyIIKJCVFATMWKAN-UHFFFAOYSA-N
MW288.16 g/mol
LogP2.40
Rot. Bonds4

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

2-[(5-bromo-2-fluorophenyl)methyl]-1-propylguanidine (PubChem CID 62362009) has the molecular formula C11H15BrFN3 and a molecular weight of 288.16 g/mol. Its IUPAC name is 2-[(5-bromo-2-fluorophenyl)methyl]-1-propylguanidine.

Molecular Properties

Compound Name2-[(5-bromo-2-fluorophenyl)methyl]-1-propylguanidine
PubChem CID62362009
Molecular FormulaC11H15BrFN3
Molecular Weight288.16 g/mol
Exact Mass287.04
IUPAC Name2-[(5-bromo-2-fluorophenyl)methyl]-1-propylguanidine
SMILESCCCN/C(N)=N/Cc1cc(Br)ccc1F
InChIInChI=1S/C11H15BrFN3/c1-2-5-15-11(14)16-7-8-6-9(12)3-4-10(8)13/h3-4,6H,2,5,7H2,1H3,(H3,14,15,16)
InChIKeyIIKJCVFATMWKAN-UHFFFAOYSA-N
XLogP2.40
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.16
LogP ≤ 52.40
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 2-[(5-bromo-2-fluorophenyl)methyl]-1-propylguanidine?
The IUPAC name of 2-[(5-bromo-2-fluorophenyl)methyl]-1-propylguanidine (CID 62362009) is 2-[(5-bromo-2-fluorophenyl)methyl]-1-propylguanidine.
What is the SMILES notation for 2-[(5-bromo-2-fluorophenyl)methyl]-1-propylguanidine?
The canonical SMILES for 2-[(5-bromo-2-fluorophenyl)methyl]-1-propylguanidine is CCCN/C(N)=N/Cc1cc(Br)ccc1F.
What is the InChIKey of 2-[(5-bromo-2-fluorophenyl)methyl]-1-propylguanidine?
The InChIKey is IIKJCVFATMWKAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrFN3/c1-2-5-15-11(14)16-7-8-6-9(12)3-4-10(8)13/h3-4,6H,2,5,7H2,1H3,(H3,14,15,16).
What are the key properties of 2-[(5-bromo-2-fluorophenyl)methyl]-1-propylguanidine?
2-[(5-bromo-2-fluorophenyl)methyl]-1-propylguanidine has a molecular weight of 288.16 g/mol, XLogP of 2.40, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2-fluorophenyl)methyl]-1-propylguanidine is sourced from PubChem (CID 62362009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).