2-[[3-bromo-4-(3-fluoropropyl)phenyl]methyl]guanidine

C11H15BrFN3 — CID 71510433

IUPAC2-[[3-bromo-4-(3-fluoropropyl)phenyl]methyl]guanidine
SMILESNC(N)=NCc1ccc(CCCF)c(Br)c1
InChIInChI=1S/C11H15BrFN3/c12-10-6-8(7-16-11(14)15)3-4-9(10)2-1-5-13/h3-4,6H,1-2,5,7H2,(H4,14,15,16)
InChIKeyAALGGZPFLFBRJP-UHFFFAOYSA-N
MW288.16 g/mol
LogP2.12
Rot. Bonds5

About 2-[[3-bromo-4-(3-fluoropropyl)phenyl]methyl]guanidine

2-[[3-bromo-4-(3-fluoropropyl)phenyl]methyl]guanidine (PubChem CID 71510433) has the molecular formula C11H15BrFN3 and a molecular weight of 288.16 g/mol. Its IUPAC name is 2-[[3-bromo-4-(3-fluoropropyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name2-[[3-bromo-4-(3-fluoropropyl)phenyl]methyl]guanidine
PubChem CID71510433
Molecular FormulaC11H15BrFN3
Molecular Weight288.16 g/mol
Exact Mass287.04
IUPAC Name2-[[3-bromo-4-(3-fluoropropyl)phenyl]methyl]guanidine
SMILESNC(N)=NCc1ccc(CCCF)c(Br)c1
InChIInChI=1S/C11H15BrFN3/c12-10-6-8(7-16-11(14)15)3-4-9(10)2-1-5-13/h3-4,6H,1-2,5,7H2,(H4,14,15,16)
InChIKeyAALGGZPFLFBRJP-UHFFFAOYSA-N
XLogP2.12
TPSA64.40 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.16
LogP ≤ 52.12
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-[[3-bromo-4-(3-fluoropropyl)phenyl]methyl]guanidine?
The IUPAC name of 2-[[3-bromo-4-(3-fluoropropyl)phenyl]methyl]guanidine (CID 71510433) is 2-[[3-bromo-4-(3-fluoropropyl)phenyl]methyl]guanidine.
What is the SMILES notation for 2-[[3-bromo-4-(3-fluoropropyl)phenyl]methyl]guanidine?
The canonical SMILES for 2-[[3-bromo-4-(3-fluoropropyl)phenyl]methyl]guanidine is NC(N)=NCc1ccc(CCCF)c(Br)c1.
What is the InChIKey of 2-[[3-bromo-4-(3-fluoropropyl)phenyl]methyl]guanidine?
The InChIKey is AALGGZPFLFBRJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrFN3/c12-10-6-8(7-16-11(14)15)3-4-9(10)2-1-5-13/h3-4,6H,1-2,5,7H2,(H4,14,15,16).
What are the key properties of 2-[[3-bromo-4-(3-fluoropropyl)phenyl]methyl]guanidine?
2-[[3-bromo-4-(3-fluoropropyl)phenyl]methyl]guanidine has a molecular weight of 288.16 g/mol, XLogP of 2.12, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-bromo-4-(3-fluoropropyl)phenyl]methyl]guanidine is sourced from PubChem (CID 71510433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).