2-[(1S)-1-(4-bromo-2-fluorophenyl)ethyl]guanidine

C9H11BrFN3 — CID 130827038

IUPAC2-[(1S)-1-(4-bromo-2-fluorophenyl)ethyl]guanidine
SMILESC[C@H](N=C(N)N)c1ccc(Br)cc1F
InChIInChI=1S/C9H11BrFN3/c1-5(14-9(12)13)7-3-2-6(10)4-8(7)11/h2-5H,1H3,(H4,12,13,14)/t5-/m0/s1
InChIKeyPXFHFUVEXPZBEJ-YFKPBYRVSA-N
MW260.11 g/mol
LogP1.92
Rot. Bonds2

About 2-[(1S)-1-(4-bromo-2-fluorophenyl)ethyl]guanidine

2-[(1S)-1-(4-bromo-2-fluorophenyl)ethyl]guanidine (PubChem CID 130827038) has the molecular formula C9H11BrFN3 and a molecular weight of 260.11 g/mol. Its IUPAC name is 2-[(1S)-1-(4-bromo-2-fluorophenyl)ethyl]guanidine.

Molecular Properties

Compound Name2-[(1S)-1-(4-bromo-2-fluorophenyl)ethyl]guanidine
PubChem CID130827038
Molecular FormulaC9H11BrFN3
Molecular Weight260.11 g/mol
Exact Mass259.01
IUPAC Name2-[(1S)-1-(4-bromo-2-fluorophenyl)ethyl]guanidine
SMILESC[C@H](N=C(N)N)c1ccc(Br)cc1F
InChIInChI=1S/C9H11BrFN3/c1-5(14-9(12)13)7-3-2-6(10)4-8(7)11/h2-5H,1H3,(H4,12,13,14)/t5-/m0/s1
InChIKeyPXFHFUVEXPZBEJ-YFKPBYRVSA-N
XLogP1.92
TPSA64.40 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 ≤ 51.92
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-[(1S)-1-(4-bromo-2-fluorophenyl)ethyl]guanidine?
The IUPAC name of 2-[(1S)-1-(4-bromo-2-fluorophenyl)ethyl]guanidine (CID 130827038) is 2-[(1S)-1-(4-bromo-2-fluorophenyl)ethyl]guanidine.
What is the SMILES notation for 2-[(1S)-1-(4-bromo-2-fluorophenyl)ethyl]guanidine?
The canonical SMILES for 2-[(1S)-1-(4-bromo-2-fluorophenyl)ethyl]guanidine is C[C@H](N=C(N)N)c1ccc(Br)cc1F.
What is the InChIKey of 2-[(1S)-1-(4-bromo-2-fluorophenyl)ethyl]guanidine?
The InChIKey is PXFHFUVEXPZBEJ-YFKPBYRVSA-N. The full InChI is InChI=1S/C9H11BrFN3/c1-5(14-9(12)13)7-3-2-6(10)4-8(7)11/h2-5H,1H3,(H4,12,13,14)/t5-/m0/s1.
What are the key properties of 2-[(1S)-1-(4-bromo-2-fluorophenyl)ethyl]guanidine?
2-[(1S)-1-(4-bromo-2-fluorophenyl)ethyl]guanidine has a molecular weight of 260.11 g/mol, XLogP of 1.92, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-(4-bromo-2-fluorophenyl)ethyl]guanidine is sourced from PubChem (CID 130827038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).