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

C10H13BrFN3 — CID 71510434

IUPAC2-[[3-bromo-4-(2-fluoroethyl)phenyl]methyl]guanidine
SMILESNC(N)=NCc1ccc(CCF)c(Br)c1
InChIInChI=1S/C10H13BrFN3/c11-9-5-7(6-15-10(13)14)1-2-8(9)3-4-12/h1-2,5H,3-4,6H2,(H4,13,14,15)
InChIKeyVKEKWZJVGSYZKB-UHFFFAOYSA-N
MW274.14 g/mol
LogP1.73
Rot. Bonds4

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

2-[[3-bromo-4-(2-fluoroethyl)phenyl]methyl]guanidine (PubChem CID 71510434) has the molecular formula C10H13BrFN3 and a molecular weight of 274.14 g/mol. Its IUPAC name is 2-[[3-bromo-4-(2-fluoroethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name2-[[3-bromo-4-(2-fluoroethyl)phenyl]methyl]guanidine
PubChem CID71510434
Molecular FormulaC10H13BrFN3
Molecular Weight274.14 g/mol
Exact Mass273.03
IUPAC Name2-[[3-bromo-4-(2-fluoroethyl)phenyl]methyl]guanidine
SMILESNC(N)=NCc1ccc(CCF)c(Br)c1
InChIInChI=1S/C10H13BrFN3/c11-9-5-7(6-15-10(13)14)1-2-8(9)3-4-12/h1-2,5H,3-4,6H2,(H4,13,14,15)
InChIKeyVKEKWZJVGSYZKB-UHFFFAOYSA-N
XLogP1.73
TPSA64.40 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.14
LogP ≤ 51.73
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-(2-fluoroethyl)phenyl]methyl]guanidine?
The IUPAC name of 2-[[3-bromo-4-(2-fluoroethyl)phenyl]methyl]guanidine (CID 71510434) is 2-[[3-bromo-4-(2-fluoroethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 2-[[3-bromo-4-(2-fluoroethyl)phenyl]methyl]guanidine?
The canonical SMILES for 2-[[3-bromo-4-(2-fluoroethyl)phenyl]methyl]guanidine is NC(N)=NCc1ccc(CCF)c(Br)c1.
What is the InChIKey of 2-[[3-bromo-4-(2-fluoroethyl)phenyl]methyl]guanidine?
The InChIKey is VKEKWZJVGSYZKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrFN3/c11-9-5-7(6-15-10(13)14)1-2-8(9)3-4-12/h1-2,5H,3-4,6H2,(H4,13,14,15).
What are the key properties of 2-[[3-bromo-4-(2-fluoroethyl)phenyl]methyl]guanidine?
2-[[3-bromo-4-(2-fluoroethyl)phenyl]methyl]guanidine has a molecular weight of 274.14 g/mol, XLogP of 1.73, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-bromo-4-(2-fluoroethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 71510434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).