1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-[(6-methyl-3-pyridinyl)methyl]guanidine

C17H18F4N4 — CID 119149529

IUPAC1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-[(6-methyl-3-pyridinyl)methyl]guanidine
SMILESC/N=C(\NCc1ccc(C)nc1)NCc1ccc(F)cc1C(F)(F)F
InChIInChI=1S/C17H18F4N4/c1-11-3-4-12(8-23-11)9-24-16(22-2)25-10-13-5-6-14(18)7-15(13)17(19,20)21/h3-8H,9-10H2,1-2H3,(H2,22,24,25)
InChIKeyJFDKHQKDZYSSJS-UHFFFAOYSA-N
MW354.35 g/mol
LogP3.41
Rot. Bonds4

About 1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-[(6-methyl-3-pyridinyl)methyl]guanidine

1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-[(6-methyl-3-pyridinyl)methyl]guanidine (PubChem CID 119149529) has the molecular formula C17H18F4N4 and a molecular weight of 354.35 g/mol. Its IUPAC name is 1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-[(6-methyl-3-pyridinyl)methyl]guanidine.

Molecular Properties

Compound Name1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-[(6-methyl-3-pyridinyl)methyl]guanidine
PubChem CID119149529
Molecular FormulaC17H18F4N4
Molecular Weight354.35 g/mol
Exact Mass354.15
IUPAC Name1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-[(6-methyl-3-pyridinyl)methyl]guanidine
SMILESC/N=C(\NCc1ccc(C)nc1)NCc1ccc(F)cc1C(F)(F)F
InChIInChI=1S/C17H18F4N4/c1-11-3-4-12(8-23-11)9-24-16(22-2)25-10-13-5-6-14(18)7-15(13)17(19,20)21/h3-8H,9-10H2,1-2H3,(H2,22,24,25)
InChIKeyJFDKHQKDZYSSJS-UHFFFAOYSA-N
XLogP3.41
TPSA49.31 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.35
LogP ≤ 53.41
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

1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine
CID 111890161
1-[(4-ethoxy-3-methoxyphenyl)methyl]-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methylguanidine
CID 111889995
1-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methylguanidine
CID 111889833
1-[(1-benzylpyrazol-4-yl)methyl]-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111889686
1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 111889566
1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]guanidine
CID 111889987
1-(2-ethoxyethyl)-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methylguanidine
CID 111889647
1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-[(2,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111368146
1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine
CID 111258585
N-tert-butyl-2-[[N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111383052
1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methylguanidine
CID 111890219
1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111889404

Frequently Asked Questions

What is the IUPAC name of 1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-[(6-methyl-3-pyridinyl)methyl]guanidine?
The IUPAC name of 1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-[(6-methyl-3-pyridinyl)methyl]guanidine (CID 119149529) is 1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-[(6-methyl-3-pyridinyl)methyl]guanidine.
What is the SMILES notation for 1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-[(6-methyl-3-pyridinyl)methyl]guanidine?
The canonical SMILES for 1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-[(6-methyl-3-pyridinyl)methyl]guanidine is C/N=C(\NCc1ccc(C)nc1)NCc1ccc(F)cc1C(F)(F)F.
What is the InChIKey of 1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-[(6-methyl-3-pyridinyl)methyl]guanidine?
The InChIKey is JFDKHQKDZYSSJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F4N4/c1-11-3-4-12(8-23-11)9-24-16(22-2)25-10-13-5-6-14(18)7-15(13)17(19,20)21/h3-8H,9-10H2,1-2H3,(H2,22,24,25).
What are the key properties of 1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-[(6-methyl-3-pyridinyl)methyl]guanidine?
1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-[(6-methyl-3-pyridinyl)methyl]guanidine has a molecular weight of 354.35 g/mol, XLogP of 3.41, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-methyl-3-[(6-methyl-3-pyridinyl)methyl]guanidine is sourced from PubChem (CID 119149529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).