2-[(4-cyano-2-fluorophenyl)methyl]-1-(2-methylpropyl)guanidine;hydroiodide

C13H18FIN4 — CID 111803275

IUPAC2-[(4-cyano-2-fluorophenyl)methyl]-1-(2-methylpropyl)guanidine;hydroiodide
SMILESCC(C)CN/C(N)=N/Cc1ccc(C#N)cc1F.I
InChIInChI=1S/C13H17FN4.HI/c1-9(2)7-17-13(16)18-8-11-4-3-10(6-15)5-12(11)14;/h3-5,9H,7-8H2,1-2H3,(H3,16,17,18);1H
InChIKeyKFAKWEPMQBJCPB-UHFFFAOYSA-N
MW376.22 g/mol
LogP2.38
Rot. Bonds4

About 2-[(4-cyano-2-fluorophenyl)methyl]-1-(2-methylpropyl)guanidine;hydroiodide

2-[(4-cyano-2-fluorophenyl)methyl]-1-(2-methylpropyl)guanidine;hydroiodide (PubChem CID 111803275) has the molecular formula C13H18FIN4 and a molecular weight of 376.22 g/mol. Its IUPAC name is 2-[(4-cyano-2-fluorophenyl)methyl]-1-(2-methylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(4-cyano-2-fluorophenyl)methyl]-1-(2-methylpropyl)guanidine;hydroiodide
PubChem CID111803275
Molecular FormulaC13H18FIN4
Molecular Weight376.22 g/mol
Exact Mass376.06
IUPAC Name2-[(4-cyano-2-fluorophenyl)methyl]-1-(2-methylpropyl)guanidine;hydroiodide
SMILESCC(C)CN/C(N)=N/Cc1ccc(C#N)cc1F.I
InChIInChI=1S/C13H17FN4.HI/c1-9(2)7-17-13(16)18-8-11-4-3-10(6-15)5-12(11)14;/h3-5,9H,7-8H2,1-2H3,(H3,16,17,18);1H
InChIKeyKFAKWEPMQBJCPB-UHFFFAOYSA-N
XLogP2.38
TPSA74.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.22
LogP ≤ 52.38
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-[(3-cyanophenyl)methyl]-1-(2-methylpropyl)guanidine;hydroiodide
CID 110911955
2-[(4-cyano-2-fluorophenyl)methyl]-1,3-diethylguanidine;hydroiodide
CID 111105218
2-[(4-cyano-2-fluorophenyl)methyl]-1-(3,4-dimethylphenyl)guanidine;hydroiodide
CID 111803255
2-[(4-cyano-2-fluorophenyl)methyl]-1-(3,4-dimethoxyphenyl)guanidine;hydroiodide
CID 111803287
2-[(4-cyano-2-fluorophenyl)methyl]-1,1,3,3-tetramethylguanidine;hydroiodide
CID 111803313
2-[(5-cyano-2-fluorophenyl)methyl]-1-hexylguanidine
CID 111821587
2-[(4-cyano-2-fluorophenyl)methyl]-1-ethyl-3-pentylguanidine;hydroiodide
CID 111760692
2-[(5-cyano-2-fluorophenyl)methyl]-1-[1-(2,4-dichlorophenyl)ethyl]guanidine;hydroiodide
CID 111821556
2-[(1,6-dimethyl-2-oxo-3-pyridinyl)methyl]-1-(2-methylpropyl)guanidine
CID 122082218
2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-1-(2-methylpropyl)guanidine
CID 111805056
2-[(5-cyano-2-fluorophenyl)methyl]-1-(2-phenylethyl)guanidine
CID 111821591
1-(2-methylpropyl)-2-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111051895

Frequently Asked Questions

What is the IUPAC name of 2-[(4-cyano-2-fluorophenyl)methyl]-1-(2-methylpropyl)guanidine;hydroiodide?
The IUPAC name of 2-[(4-cyano-2-fluorophenyl)methyl]-1-(2-methylpropyl)guanidine;hydroiodide (CID 111803275) is 2-[(4-cyano-2-fluorophenyl)methyl]-1-(2-methylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[(4-cyano-2-fluorophenyl)methyl]-1-(2-methylpropyl)guanidine;hydroiodide?
The canonical SMILES for 2-[(4-cyano-2-fluorophenyl)methyl]-1-(2-methylpropyl)guanidine;hydroiodide is CC(C)CN/C(N)=N/Cc1ccc(C#N)cc1F.I.
What is the InChIKey of 2-[(4-cyano-2-fluorophenyl)methyl]-1-(2-methylpropyl)guanidine;hydroiodide?
The InChIKey is KFAKWEPMQBJCPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN4.HI/c1-9(2)7-17-13(16)18-8-11-4-3-10(6-15)5-12(11)14;/h3-5,9H,7-8H2,1-2H3,(H3,16,17,18);1H.
What are the key properties of 2-[(4-cyano-2-fluorophenyl)methyl]-1-(2-methylpropyl)guanidine;hydroiodide?
2-[(4-cyano-2-fluorophenyl)methyl]-1-(2-methylpropyl)guanidine;hydroiodide has a molecular weight of 376.22 g/mol, XLogP of 2.38, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-cyano-2-fluorophenyl)methyl]-1-(2-methylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111803275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).