2-[(5-cyano-2-fluorophenyl)methyl]-1-(2-phenylethyl)guanidine

C17H17FN4 — CID 111821591

IUPAC2-[(5-cyano-2-fluorophenyl)methyl]-1-(2-phenylethyl)guanidine
SMILESN#Cc1ccc(F)c(C/N=C(\N)NCCc2ccccc2)c1
InChIInChI=1S/C17H17FN4/c18-16-7-6-14(11-19)10-15(16)12-22-17(20)21-9-8-13-4-2-1-3-5-13/h1-7,10H,8-9,12H2,(H3,20,21,22)
InChIKeyHOXAMZJVMVYLAJ-UHFFFAOYSA-N
MW296.35 g/mol
LogP2.34
Rot. Bonds5

About 2-[(5-cyano-2-fluorophenyl)methyl]-1-(2-phenylethyl)guanidine

2-[(5-cyano-2-fluorophenyl)methyl]-1-(2-phenylethyl)guanidine (PubChem CID 111821591) has the molecular formula C17H17FN4 and a molecular weight of 296.35 g/mol. Its IUPAC name is 2-[(5-cyano-2-fluorophenyl)methyl]-1-(2-phenylethyl)guanidine.

Molecular Properties

Compound Name2-[(5-cyano-2-fluorophenyl)methyl]-1-(2-phenylethyl)guanidine
PubChem CID111821591
Molecular FormulaC17H17FN4
Molecular Weight296.35 g/mol
Exact Mass296.14
IUPAC Name2-[(5-cyano-2-fluorophenyl)methyl]-1-(2-phenylethyl)guanidine
SMILESN#Cc1ccc(F)c(C/N=C(\N)NCCc2ccccc2)c1
InChIInChI=1S/C17H17FN4/c18-16-7-6-14(11-19)10-15(16)12-22-17(20)21-9-8-13-4-2-1-3-5-13/h1-7,10H,8-9,12H2,(H3,20,21,22)
InChIKeyHOXAMZJVMVYLAJ-UHFFFAOYSA-N
XLogP2.34
TPSA74.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 52.34
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-hexylguanidine
CID 111821587
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-[(4-fluoro-3-methylphenyl)methyl]-1-(2-phenylethyl)guanidine;hydroiodide
CID 111038496
2-[(5-cyano-2-fluorophenyl)methyl]-1-ethyl-3-[2-(3-fluorophenyl)ethyl]guanidine;hydroiodide
CID 111498929
2-[(5-cyano-2-fluorophenyl)methyl]-1-(3,4-dimethylphenyl)guanidine;hydroiodide
CID 111821501
2-[(5-cyano-2-fluorophenyl)methyl]-1-(2-methoxyphenyl)guanidine;hydroiodide
CID 111821560
1-[(5-cyano-2-fluorophenyl)methyl]-2-methyl-3-(3-phenylpropyl)guanidine
CID 111498354
2-[(5-cyano-2-fluorophenyl)methyl]-1,3-diethylguanidine
CID 86777917
1,2-bis(2-phenylethyl)guanidine
CID 111022877
2-[(5-cyano-2-fluorophenyl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111821545
2-[(4-cyano-2-fluorophenyl)methyl]-1-(2-methylpropyl)guanidine;hydroiodide
CID 111803275

Frequently Asked Questions

What is the IUPAC name of 2-[(5-cyano-2-fluorophenyl)methyl]-1-(2-phenylethyl)guanidine?
The IUPAC name of 2-[(5-cyano-2-fluorophenyl)methyl]-1-(2-phenylethyl)guanidine (CID 111821591) is 2-[(5-cyano-2-fluorophenyl)methyl]-1-(2-phenylethyl)guanidine.
What is the SMILES notation for 2-[(5-cyano-2-fluorophenyl)methyl]-1-(2-phenylethyl)guanidine?
The canonical SMILES for 2-[(5-cyano-2-fluorophenyl)methyl]-1-(2-phenylethyl)guanidine is N#Cc1ccc(F)c(C/N=C(\N)NCCc2ccccc2)c1.
What is the InChIKey of 2-[(5-cyano-2-fluorophenyl)methyl]-1-(2-phenylethyl)guanidine?
The InChIKey is HOXAMZJVMVYLAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN4/c18-16-7-6-14(11-19)10-15(16)12-22-17(20)21-9-8-13-4-2-1-3-5-13/h1-7,10H,8-9,12H2,(H3,20,21,22).
What are the key properties of 2-[(5-cyano-2-fluorophenyl)methyl]-1-(2-phenylethyl)guanidine?
2-[(5-cyano-2-fluorophenyl)methyl]-1-(2-phenylethyl)guanidine has a molecular weight of 296.35 g/mol, XLogP of 2.34, 5 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-(2-phenylethyl)guanidine is sourced from PubChem (CID 111821591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).