1-(4-aminobutyl)-2-(fluoromethyl)guanidine

C6H15FN4 — CID 54427236

IUPAC1-(4-aminobutyl)-2-(fluoromethyl)guanidine
SMILESNCCCCNC(N)=NCF
InChIInChI=1S/C6H15FN4/c7-5-11-6(9)10-4-2-1-3-8/h1-5,8H2,(H3,9,10,11)
InChIKeyWEYKLOVJAOSBKN-UHFFFAOYSA-N
MW162.21 g/mol
LogP-0.44
Rot. Bonds5

About 1-(4-aminobutyl)-2-(fluoromethyl)guanidine

1-(4-aminobutyl)-2-(fluoromethyl)guanidine (PubChem CID 54427236) has the molecular formula C6H15FN4 and a molecular weight of 162.21 g/mol. Its IUPAC name is 1-(4-aminobutyl)-2-(fluoromethyl)guanidine.

Molecular Properties

Compound Name1-(4-aminobutyl)-2-(fluoromethyl)guanidine
PubChem CID54427236
Molecular FormulaC6H15FN4
Molecular Weight162.21 g/mol
Exact Mass162.13
IUPAC Name1-(4-aminobutyl)-2-(fluoromethyl)guanidine
SMILESNCCCCNC(N)=NCF
InChIInChI=1S/C6H15FN4/c7-5-11-6(9)10-4-2-1-3-8/h1-5,8H2,(H3,9,10,11)
InChIKeyWEYKLOVJAOSBKN-UHFFFAOYSA-N
XLogP-0.44
TPSA76.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.21
LogP ≤ 5-0.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-aminobutyl)-2-(fluoromethyl)guanidine?
The IUPAC name of 1-(4-aminobutyl)-2-(fluoromethyl)guanidine (CID 54427236) is 1-(4-aminobutyl)-2-(fluoromethyl)guanidine.
What is the SMILES notation for 1-(4-aminobutyl)-2-(fluoromethyl)guanidine?
The canonical SMILES for 1-(4-aminobutyl)-2-(fluoromethyl)guanidine is NCCCCNC(N)=NCF.
What is the InChIKey of 1-(4-aminobutyl)-2-(fluoromethyl)guanidine?
The InChIKey is WEYKLOVJAOSBKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H15FN4/c7-5-11-6(9)10-4-2-1-3-8/h1-5,8H2,(H3,9,10,11).
What are the key properties of 1-(4-aminobutyl)-2-(fluoromethyl)guanidine?
1-(4-aminobutyl)-2-(fluoromethyl)guanidine has a molecular weight of 162.21 g/mol, XLogP of -0.44, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminobutyl)-2-(fluoromethyl)guanidine is sourced from PubChem (CID 54427236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).