2-(4-amino-5-oxohexyl)-1-fluoro-1-methylguanidine

C8H17FN4O — CID 134250477

IUPAC2-(4-amino-5-oxohexyl)-1-fluoro-1-methylguanidine
SMILESCC(=O)C(N)CCC/N=C(\N)N(C)F
InChIInChI=1S/C8H17FN4O/c1-6(14)7(10)4-3-5-12-8(11)13(2)9/h7H,3-5,10H2,1-2H3,(H2,11,12)
InChIKeyKCVQNIAIXGQXJK-UHFFFAOYSA-N
MW204.25 g/mol
LogP-0.19
Rot. Bonds5

About 2-(4-amino-5-oxohexyl)-1-fluoro-1-methylguanidine

2-(4-amino-5-oxohexyl)-1-fluoro-1-methylguanidine (PubChem CID 134250477) has the molecular formula C8H17FN4O and a molecular weight of 204.25 g/mol. Its IUPAC name is 2-(4-amino-5-oxohexyl)-1-fluoro-1-methylguanidine.

Molecular Properties

Compound Name2-(4-amino-5-oxohexyl)-1-fluoro-1-methylguanidine
PubChem CID134250477
Molecular FormulaC8H17FN4O
Molecular Weight204.25 g/mol
Exact Mass204.14
IUPAC Name2-(4-amino-5-oxohexyl)-1-fluoro-1-methylguanidine
SMILESCC(=O)C(N)CCC/N=C(\N)N(C)F
InChIInChI=1S/C8H17FN4O/c1-6(14)7(10)4-3-5-12-8(11)13(2)9/h7H,3-5,10H2,1-2H3,(H2,11,12)
InChIKeyKCVQNIAIXGQXJK-UHFFFAOYSA-N
XLogP-0.19
TPSA84.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.25
LogP ≤ 5-0.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-5-oxohexyl)-1-fluoro-1-methylguanidine?
The IUPAC name of 2-(4-amino-5-oxohexyl)-1-fluoro-1-methylguanidine (CID 134250477) is 2-(4-amino-5-oxohexyl)-1-fluoro-1-methylguanidine.
What is the SMILES notation for 2-(4-amino-5-oxohexyl)-1-fluoro-1-methylguanidine?
The canonical SMILES for 2-(4-amino-5-oxohexyl)-1-fluoro-1-methylguanidine is CC(=O)C(N)CCC/N=C(\N)N(C)F.
What is the InChIKey of 2-(4-amino-5-oxohexyl)-1-fluoro-1-methylguanidine?
The InChIKey is KCVQNIAIXGQXJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17FN4O/c1-6(14)7(10)4-3-5-12-8(11)13(2)9/h7H,3-5,10H2,1-2H3,(H2,11,12).
What are the key properties of 2-(4-amino-5-oxohexyl)-1-fluoro-1-methylguanidine?
2-(4-amino-5-oxohexyl)-1-fluoro-1-methylguanidine has a molecular weight of 204.25 g/mol, XLogP of -0.19, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-5-oxohexyl)-1-fluoro-1-methylguanidine is sourced from PubChem (CID 134250477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).