1-[4-(trifluoromethoxy)phenyl]-2-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine

C15H14F6N6O — CID 111800902

IUPAC1-[4-(trifluoromethoxy)phenyl]-2-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine
SMILESN/C(=N\CCNc1nccc(C(F)(F)F)n1)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C15H14F6N6O/c16-14(17,18)11-5-6-24-13(27-11)25-8-7-23-12(22)26-9-1-3-10(4-2-9)28-15(19,20)21/h1-6H,7-8H2,(H3,22,23,26)(H,24,25,27)
InChIKeyMLIBIYUBLVBBEM-UHFFFAOYSA-N
MW408.31 g/mol
LogP3.23
Rot. Bonds6

About 1-[4-(trifluoromethoxy)phenyl]-2-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine

1-[4-(trifluoromethoxy)phenyl]-2-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine (PubChem CID 111800902) has the molecular formula C15H14F6N6O and a molecular weight of 408.31 g/mol. Its IUPAC name is 1-[4-(trifluoromethoxy)phenyl]-2-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine.

Molecular Properties

Compound Name1-[4-(trifluoromethoxy)phenyl]-2-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine
PubChem CID111800902
Molecular FormulaC15H14F6N6O
Molecular Weight408.31 g/mol
Exact Mass408.11
IUPAC Name1-[4-(trifluoromethoxy)phenyl]-2-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine
SMILESN/C(=N\CCNc1nccc(C(F)(F)F)n1)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C15H14F6N6O/c16-14(17,18)11-5-6-24-13(27-11)25-8-7-23-12(22)26-9-1-3-10(4-2-9)28-15(19,20)21/h1-6H,7-8H2,(H3,22,23,26)(H,24,25,27)
InChIKeyMLIBIYUBLVBBEM-UHFFFAOYSA-N
XLogP3.23
TPSA97.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.31
LogP ≤ 53.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 1-[4-(trifluoromethoxy)phenyl]-2-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-butan-2-ylphenyl)-2-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine;hydroiodide
CID 111800929
1-(3-chloro-4-methoxyphenyl)-2-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine
CID 111800908
1-(3-propan-2-ylphenyl)-2-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine
CID 111800872
2-[2-(ethylsulfonylamino)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111062587
1-[4-(trifluoromethoxy)phenyl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111800799
2-[3-(dimethylamino)propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111023894
2-but-3-ynyl-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 119147793
2-[3-(dimethylamino)propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111023893
2-[4-(2-methylimidazol-1-yl)butyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111817871
2-[2-(azepan-1-yl)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111057012
2-[2-(6-methyl-3-pyridinyl)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111802504
1-[1-(2,4-dichlorophenyl)ethyl]-2-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine
CID 111800912

Frequently Asked Questions

What is the IUPAC name of 1-[4-(trifluoromethoxy)phenyl]-2-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine?
The IUPAC name of 1-[4-(trifluoromethoxy)phenyl]-2-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine (CID 111800902) is 1-[4-(trifluoromethoxy)phenyl]-2-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine.
What is the SMILES notation for 1-[4-(trifluoromethoxy)phenyl]-2-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine?
The canonical SMILES for 1-[4-(trifluoromethoxy)phenyl]-2-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine is N/C(=N\CCNc1nccc(C(F)(F)F)n1)Nc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 1-[4-(trifluoromethoxy)phenyl]-2-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine?
The InChIKey is MLIBIYUBLVBBEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F6N6O/c16-14(17,18)11-5-6-24-13(27-11)25-8-7-23-12(22)26-9-1-3-10(4-2-9)28-15(19,20)21/h1-6H,7-8H2,(H3,22,23,26)(H,24,25,27).
What are the key properties of 1-[4-(trifluoromethoxy)phenyl]-2-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine?
1-[4-(trifluoromethoxy)phenyl]-2-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine has a molecular weight of 408.31 g/mol, XLogP of 3.23, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(trifluoromethoxy)phenyl]-2-[2-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]guanidine is sourced from PubChem (CID 111800902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).