2-benzyl-1-cyano-3-(2-fluoroethyl)guanidine

C11H13FN4 — CID 59823874

IUPAC2-benzyl-1-cyano-3-(2-fluoroethyl)guanidine
SMILESN#CN/C(=N\Cc1ccccc1)NCCF
InChIInChI=1S/C11H13FN4/c12-6-7-14-11(16-9-13)15-8-10-4-2-1-3-5-10/h1-5H,6-8H2,(H2,14,15,16)
InChIKeyMZVAGPHEOMQNQX-UHFFFAOYSA-N
MW220.25 g/mol
LogP1.17
Rot. Bonds4

About 2-benzyl-1-cyano-3-(2-fluoroethyl)guanidine

2-benzyl-1-cyano-3-(2-fluoroethyl)guanidine (PubChem CID 59823874) has the molecular formula C11H13FN4 and a molecular weight of 220.25 g/mol. Its IUPAC name is 2-benzyl-1-cyano-3-(2-fluoroethyl)guanidine.

Molecular Properties

Compound Name2-benzyl-1-cyano-3-(2-fluoroethyl)guanidine
PubChem CID59823874
Molecular FormulaC11H13FN4
Molecular Weight220.25 g/mol
Exact Mass220.11
IUPAC Name2-benzyl-1-cyano-3-(2-fluoroethyl)guanidine
SMILESN#CN/C(=N\Cc1ccccc1)NCCF
InChIInChI=1S/C11H13FN4/c12-6-7-14-11(16-9-13)15-8-10-4-2-1-3-5-10/h1-5H,6-8H2,(H2,14,15,16)
InChIKeyMZVAGPHEOMQNQX-UHFFFAOYSA-N
XLogP1.17
TPSA60.21 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.25
LogP ≤ 51.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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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Related Compounds

Bethanidine
CID 2368
1-(Guanidino)-17-(N1-(benzyl)guanidino)-9-azaheptadecane tris(trifluoroacetate)
CID 44221519
4-(Benzylamino)-6-(ethylamino)-1,3,5-triazine-2-thiol
CID 976819
4-(Benzylamino)-6-(dimethylamino)-1,3,5-triazine-2-thiol
CID 976872
2-Benzyl-1-(diaminomethylidene)guanidine
CID 15006
1,2-Dibenzylguanidine
CID 33142
2-Benzyl-1-(3-pyrrolidin-1-ylpropyl)guanidine
CID 9882679
1H-Imidazol-2-amine, 4,5-dihydro-4-phenyl-
CID 11298130
1-(Diaminomethylidene)-2-[(3-fluorophenyl)methyl]guanidine
CID 83032501
4-amino-2-(4-fluorophenyl)-2,5-dihydro-1H-1,3,5-triazin-6-one
CID 118577456
4-Fluorobenzylguanidine
CID 2544654
2-Benzyl-1-cyanoguanidine
CID 373917

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-1-cyano-3-(2-fluoroethyl)guanidine?
The IUPAC name of 2-benzyl-1-cyano-3-(2-fluoroethyl)guanidine (CID 59823874) is 2-benzyl-1-cyano-3-(2-fluoroethyl)guanidine.
What is the SMILES notation for 2-benzyl-1-cyano-3-(2-fluoroethyl)guanidine?
The canonical SMILES for 2-benzyl-1-cyano-3-(2-fluoroethyl)guanidine is N#CN/C(=N\Cc1ccccc1)NCCF.
What is the InChIKey of 2-benzyl-1-cyano-3-(2-fluoroethyl)guanidine?
The InChIKey is MZVAGPHEOMQNQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FN4/c12-6-7-14-11(16-9-13)15-8-10-4-2-1-3-5-10/h1-5H,6-8H2,(H2,14,15,16).
What are the key properties of 2-benzyl-1-cyano-3-(2-fluoroethyl)guanidine?
2-benzyl-1-cyano-3-(2-fluoroethyl)guanidine has a molecular weight of 220.25 g/mol, XLogP of 1.17, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-1-cyano-3-(2-fluoroethyl)guanidine is sourced from PubChem (CID 59823874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).