2-[(5-cyano-2-fluorophenyl)methyl]-1,3-diethylguanidine

C13H17FN4 — CID 86777917

IUPAC2-[(5-cyano-2-fluorophenyl)methyl]-1,3-diethylguanidine
SMILESCCNC(=NCc1cc(C#N)ccc1F)NCC
InChIInChI=1S/C13H17FN4/c1-3-16-13(17-4-2)18-9-11-7-10(8-15)5-6-12(11)14/h5-7H,3-4,9H2,1-2H3,(H2,16,17,18)
InChIKeyHWNDRCJGRAXNSR-UHFFFAOYSA-N
MW248.30 g/mol
LogP1.77
Rot. Bonds4

About 2-[(5-cyano-2-fluorophenyl)methyl]-1,3-diethylguanidine

2-[(5-cyano-2-fluorophenyl)methyl]-1,3-diethylguanidine (PubChem CID 86777917) has the molecular formula C13H17FN4 and a molecular weight of 248.30 g/mol. Its IUPAC name is 2-[(5-cyano-2-fluorophenyl)methyl]-1,3-diethylguanidine.

Molecular Properties

Compound Name2-[(5-cyano-2-fluorophenyl)methyl]-1,3-diethylguanidine
PubChem CID86777917
Molecular FormulaC13H17FN4
Molecular Weight248.30 g/mol
Exact Mass248.14
IUPAC Name2-[(5-cyano-2-fluorophenyl)methyl]-1,3-diethylguanidine
SMILESCCNC(=NCc1cc(C#N)ccc1F)NCC
InChIInChI=1S/C13H17FN4/c1-3-16-13(17-4-2)18-9-11-7-10(8-15)5-6-12(11)14/h5-7H,3-4,9H2,1-2H3,(H2,16,17,18)
InChIKeyHWNDRCJGRAXNSR-UHFFFAOYSA-N
XLogP1.77
TPSA60.21 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.30
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-hexylguanidine
CID 111498294
2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-(3-methylbutan-2-yl)guanidine;hydroiodide
CID 111498206
2-[(4-cyano-2-fluorophenyl)methyl]-1,3-diethylguanidine;hydroiodide
CID 111105218
1-butan-2-yl-2-[(5-cyano-2-fluorophenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111492179
2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-(2-methylcyclopropyl)guanidine
CID 111521777
2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-(3-phenylpropyl)guanidine
CID 111498356
2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111498355
2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[2-(3-fluorophenyl)ethyl]guanidine;hydroiodide
CID 111498929
2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111498943
2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine
CID 111988483
2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[2-(2-fluorophenoxy)propyl]guanidine;hydroiodide
CID 111989206
1-[2-(5-chlorothiophen-2-yl)-2-hydroxyethyl]-2-[(5-cyano-2-fluorophenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111990106

Frequently Asked Questions

What is the IUPAC name of 2-[(5-cyano-2-fluorophenyl)methyl]-1,3-diethylguanidine?
The IUPAC name of 2-[(5-cyano-2-fluorophenyl)methyl]-1,3-diethylguanidine (CID 86777917) is 2-[(5-cyano-2-fluorophenyl)methyl]-1,3-diethylguanidine.
What is the SMILES notation for 2-[(5-cyano-2-fluorophenyl)methyl]-1,3-diethylguanidine?
The canonical SMILES for 2-[(5-cyano-2-fluorophenyl)methyl]-1,3-diethylguanidine is CCNC(=NCc1cc(C#N)ccc1F)NCC.
What is the InChIKey of 2-[(5-cyano-2-fluorophenyl)methyl]-1,3-diethylguanidine?
The InChIKey is HWNDRCJGRAXNSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN4/c1-3-16-13(17-4-2)18-9-11-7-10(8-15)5-6-12(11)14/h5-7H,3-4,9H2,1-2H3,(H2,16,17,18).
What are the key properties of 2-[(5-cyano-2-fluorophenyl)methyl]-1,3-diethylguanidine?
2-[(5-cyano-2-fluorophenyl)methyl]-1,3-diethylguanidine has a molecular weight of 248.30 g/mol, XLogP of 1.77, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-cyano-2-fluorophenyl)methyl]-1,3-diethylguanidine is sourced from PubChem (CID 86777917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).