2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-(2-pyridin-2-ylethyl)guanidine

C16H16F4N4 — CID 111044994

IUPAC2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-(2-pyridin-2-ylethyl)guanidine
SMILESN/C(=N\Cc1ccc(F)cc1C(F)(F)F)NCCc1ccccn1
InChIInChI=1S/C16H16F4N4/c17-12-5-4-11(14(9-12)16(18,19)20)10-24-15(21)23-8-6-13-3-1-2-7-22-13/h1-5,7,9H,6,8,10H2,(H3,21,23,24)
InChIKeyDSDDLQCNQVWSDD-UHFFFAOYSA-N
MW340.32 g/mol
LogP2.89
Rot. Bonds5

About 2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-(2-pyridin-2-ylethyl)guanidine

2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-(2-pyridin-2-ylethyl)guanidine (PubChem CID 111044994) has the molecular formula C16H16F4N4 and a molecular weight of 340.32 g/mol. Its IUPAC name is 2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-(2-pyridin-2-ylethyl)guanidine.

Molecular Properties

Compound Name2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-(2-pyridin-2-ylethyl)guanidine
PubChem CID111044994
Molecular FormulaC16H16F4N4
Molecular Weight340.32 g/mol
Exact Mass340.13
IUPAC Name2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-(2-pyridin-2-ylethyl)guanidine
SMILESN/C(=N\Cc1ccc(F)cc1C(F)(F)F)NCCc1ccccn1
InChIInChI=1S/C16H16F4N4/c17-12-5-4-11(14(9-12)16(18,19)20)10-24-15(21)23-8-6-13-3-1-2-7-22-13/h1-5,7,9H,6,8,10H2,(H3,21,23,24)
InChIKeyDSDDLQCNQVWSDD-UHFFFAOYSA-N
XLogP2.89
TPSA63.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.32
LogP ≤ 52.89
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-[[4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)phenyl]methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111694673
2-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111069745
2-[[2-(3-fluorophenoxy)-3-pyridinyl]methyl]-1-(2-pyridin-2-ylethyl)guanidine
CID 111051444
2-[(2-methylphenyl)methyl]-1-(2-pyridin-2-ylethyl)guanidine
CID 111031430
2-[[4-(4-fluorophenoxy)phenyl]methyl]-1-(2-pyridin-2-ylethyl)guanidine
CID 111037288
2-[2-(4-fluorophenyl)-2-methylpropyl]-1-(2-pyridin-2-ylethyl)guanidine
CID 111101365
2-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111690437
2-[2-(4-fluorophenyl)-2-methylpropyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111101364
1-(2-pyridin-2-ylethyl)-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111800785
2-[(2,5-dimethylfuran-3-yl)methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111580606
1-tert-butyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]guanidine
CID 111044974
2-[2-(4-fluorophenyl)-2-hydroxyethyl]-1-(2-pyridin-2-ylethyl)guanidine
CID 111058070

Frequently Asked Questions

What is the IUPAC name of 2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-(2-pyridin-2-ylethyl)guanidine?
The IUPAC name of 2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-(2-pyridin-2-ylethyl)guanidine (CID 111044994) is 2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-(2-pyridin-2-ylethyl)guanidine.
What is the SMILES notation for 2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-(2-pyridin-2-ylethyl)guanidine?
The canonical SMILES for 2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-(2-pyridin-2-ylethyl)guanidine is N/C(=N\Cc1ccc(F)cc1C(F)(F)F)NCCc1ccccn1.
What is the InChIKey of 2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-(2-pyridin-2-ylethyl)guanidine?
The InChIKey is DSDDLQCNQVWSDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F4N4/c17-12-5-4-11(14(9-12)16(18,19)20)10-24-15(21)23-8-6-13-3-1-2-7-22-13/h1-5,7,9H,6,8,10H2,(H3,21,23,24).
What are the key properties of 2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-(2-pyridin-2-ylethyl)guanidine?
2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-(2-pyridin-2-ylethyl)guanidine has a molecular weight of 340.32 g/mol, XLogP of 2.89, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-1-(2-pyridin-2-ylethyl)guanidine is sourced from PubChem (CID 111044994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).