1-phenyl-2-[2-(3,4,5-trifluorophenyl)ethyl]guanidine;hydroiodide

C15H15F3IN3 — CID 110017725

IUPAC1-phenyl-2-[2-(3,4,5-trifluorophenyl)ethyl]guanidine;hydroiodide
SMILESI.N/C(=N\CCc1cc(F)c(F)c(F)c1)Nc1ccccc1
InChIInChI=1S/C15H14F3N3.HI/c16-12-8-10(9-13(17)14(12)18)6-7-20-15(19)21-11-4-2-1-3-5-11;/h1-5,8-9H,6-7H2,(H3,19,20,21);1H
InChIKeyHBSUQCASHZKRMI-UHFFFAOYSA-N
MW421.20 g/mol
LogP3.69
Rot. Bonds4

About 1-phenyl-2-[2-(3,4,5-trifluorophenyl)ethyl]guanidine;hydroiodide

1-phenyl-2-[2-(3,4,5-trifluorophenyl)ethyl]guanidine;hydroiodide (PubChem CID 110017725) has the molecular formula C15H15F3IN3 and a molecular weight of 421.20 g/mol. Its IUPAC name is 1-phenyl-2-[2-(3,4,5-trifluorophenyl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-phenyl-2-[2-(3,4,5-trifluorophenyl)ethyl]guanidine;hydroiodide
PubChem CID110017725
Molecular FormulaC15H15F3IN3
Molecular Weight421.20 g/mol
Exact Mass421.03
IUPAC Name1-phenyl-2-[2-(3,4,5-trifluorophenyl)ethyl]guanidine;hydroiodide
SMILESI.N/C(=N\CCc1cc(F)c(F)c(F)c1)Nc1ccccc1
InChIInChI=1S/C15H14F3N3.HI/c16-12-8-10(9-13(17)14(12)18)6-7-20-15(19)21-11-4-2-1-3-5-11;/h1-5,8-9H,6-7H2,(H3,19,20,21);1H
InChIKeyHBSUQCASHZKRMI-UHFFFAOYSA-N
XLogP3.69
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.20
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'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-[2-(3-bromo-4-fluorophenyl)ethyl]-1-phenylguanidine;hydroiodide
CID 110926291
1-(3,4-dimethoxyphenyl)-2-[2-(3,4,5-trifluorophenyl)ethyl]guanidine;hydroiodide
CID 110018381
2-(2-naphthalen-2-ylethyl)-1-phenylguanidine
CID 110926253
1-propan-2-yl-2-[2-(3,4,5-trifluorophenyl)ethyl]guanidine;hydroiodide
CID 110018357
1-phenyl-2-(2-thiophen-3-ylethyl)guanidine
CID 55063925
2-[(3-fluoro-4-hydroxyphenyl)methyl]-1-phenylguanidine;hydroiodide
CID 111439321
1-(3-methylphenyl)-2-(2-phenylethyl)guanidine;hydroiodide
CID 111022869
2-[2-(3,5-difluorophenyl)ethyl]-1-(4-ethylphenyl)guanidine
CID 111090301
1-prop-2-enyl-2-[2-(3,4,5-trifluorophenyl)ethyl]guanidine
CID 136741989
1-phenyl-2-(3-phenylpropyl)guanidine
CID 62362092
2-[2-(1,3-benzodioxol-5-yl)ethyl]-1-phenylguanidine;hydroiodide
CID 110913853
2-(2-hydroxyethyl)-1-phenylguanidine
CID 57066728

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-2-[2-(3,4,5-trifluorophenyl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-phenyl-2-[2-(3,4,5-trifluorophenyl)ethyl]guanidine;hydroiodide (CID 110017725) is 1-phenyl-2-[2-(3,4,5-trifluorophenyl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-phenyl-2-[2-(3,4,5-trifluorophenyl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-phenyl-2-[2-(3,4,5-trifluorophenyl)ethyl]guanidine;hydroiodide is I.N/C(=N\CCc1cc(F)c(F)c(F)c1)Nc1ccccc1.
What is the InChIKey of 1-phenyl-2-[2-(3,4,5-trifluorophenyl)ethyl]guanidine;hydroiodide?
The InChIKey is HBSUQCASHZKRMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3N3.HI/c16-12-8-10(9-13(17)14(12)18)6-7-20-15(19)21-11-4-2-1-3-5-11;/h1-5,8-9H,6-7H2,(H3,19,20,21);1H.
What are the key properties of 1-phenyl-2-[2-(3,4,5-trifluorophenyl)ethyl]guanidine;hydroiodide?
1-phenyl-2-[2-(3,4,5-trifluorophenyl)ethyl]guanidine;hydroiodide has a molecular weight of 421.20 g/mol, XLogP of 3.69, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-2-[2-(3,4,5-trifluorophenyl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 110017725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).