2-(4-fluorobutyl)guanidine

C5H12FN3 — CID 126984563

IUPAC2-(4-fluorobutyl)guanidine
SMILESNC(N)=NCCCCF
InChIInChI=1S/C5H12FN3/c6-3-1-2-4-9-5(7)8/h1-4H2,(H4,7,8,9)
InChIKeyXESRZPGZFMAXAQ-UHFFFAOYSA-N
MW133.17 g/mol
LogP0.01
Rot. Bonds4

About 2-(4-fluorobutyl)guanidine

2-(4-fluorobutyl)guanidine (PubChem CID 126984563) has the molecular formula C5H12FN3 and a molecular weight of 133.17 g/mol. Its IUPAC name is 2-(4-fluorobutyl)guanidine.

Molecular Properties

Compound Name2-(4-fluorobutyl)guanidine
PubChem CID126984563
Molecular FormulaC5H12FN3
Molecular Weight133.17 g/mol
Exact Mass133.10
IUPAC Name2-(4-fluorobutyl)guanidine
SMILESNC(N)=NCCCCF
InChIInChI=1S/C5H12FN3/c6-3-1-2-4-9-5(7)8/h1-4H2,(H4,7,8,9)
InChIKeyXESRZPGZFMAXAQ-UHFFFAOYSA-N
XLogP0.01
TPSA64.40 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500133.17
LogP ≤ 50.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(4-fluorobutyl)guanidine?
The IUPAC name of 2-(4-fluorobutyl)guanidine (CID 126984563) is 2-(4-fluorobutyl)guanidine.
What is the SMILES notation for 2-(4-fluorobutyl)guanidine?
The canonical SMILES for 2-(4-fluorobutyl)guanidine is NC(N)=NCCCCF.
What is the InChIKey of 2-(4-fluorobutyl)guanidine?
The InChIKey is XESRZPGZFMAXAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12FN3/c6-3-1-2-4-9-5(7)8/h1-4H2,(H4,7,8,9).
What are the key properties of 2-(4-fluorobutyl)guanidine?
2-(4-fluorobutyl)guanidine has a molecular weight of 133.17 g/mol, XLogP of 0.01, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorobutyl)guanidine is sourced from PubChem (CID 126984563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).