1-cyano-1-(2-fluoroethyl)-2-pentylguanidine

C9H17FN4 — CID 87206235

IUPAC1-cyano-1-(2-fluoroethyl)-2-pentylguanidine
SMILESCCCCC/N=C(\N)N(C#N)CCF
InChIInChI=1S/C9H17FN4/c1-2-3-4-6-13-9(12)14(8-11)7-5-10/h2-7H2,1H3,(H2,12,13)
InChIKeyRIDBDVZTVFHYLV-UHFFFAOYSA-N
MW200.26 g/mol
LogP1.24
Rot. Bonds6

About 1-cyano-1-(2-fluoroethyl)-2-pentylguanidine

1-cyano-1-(2-fluoroethyl)-2-pentylguanidine (PubChem CID 87206235) has the molecular formula C9H17FN4 and a molecular weight of 200.26 g/mol. Its IUPAC name is 1-cyano-1-(2-fluoroethyl)-2-pentylguanidine.

Molecular Properties

Compound Name1-cyano-1-(2-fluoroethyl)-2-pentylguanidine
PubChem CID87206235
Molecular FormulaC9H17FN4
Molecular Weight200.26 g/mol
Exact Mass200.14
IUPAC Name1-cyano-1-(2-fluoroethyl)-2-pentylguanidine
SMILESCCCCC/N=C(\N)N(C#N)CCF
InChIInChI=1S/C9H17FN4/c1-2-3-4-6-13-9(12)14(8-11)7-5-10/h2-7H2,1H3,(H2,12,13)
InChIKeyRIDBDVZTVFHYLV-UHFFFAOYSA-N
XLogP1.24
TPSA65.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.26
LogP ≤ 51.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', '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 1-cyano-1-(2-fluoroethyl)-2-pentylguanidine?
The IUPAC name of 1-cyano-1-(2-fluoroethyl)-2-pentylguanidine (CID 87206235) is 1-cyano-1-(2-fluoroethyl)-2-pentylguanidine.
What is the SMILES notation for 1-cyano-1-(2-fluoroethyl)-2-pentylguanidine?
The canonical SMILES for 1-cyano-1-(2-fluoroethyl)-2-pentylguanidine is CCCCC/N=C(\N)N(C#N)CCF.
What is the InChIKey of 1-cyano-1-(2-fluoroethyl)-2-pentylguanidine?
The InChIKey is RIDBDVZTVFHYLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17FN4/c1-2-3-4-6-13-9(12)14(8-11)7-5-10/h2-7H2,1H3,(H2,12,13).
What are the key properties of 1-cyano-1-(2-fluoroethyl)-2-pentylguanidine?
1-cyano-1-(2-fluoroethyl)-2-pentylguanidine has a molecular weight of 200.26 g/mol, XLogP of 1.24, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-1-(2-fluoroethyl)-2-pentylguanidine is sourced from PubChem (CID 87206235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).