2-methyl-1-(2-methylpropyl)-3-[2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine

C15H22F3N3O — CID 111180341

IUPAC2-methyl-1-(2-methylpropyl)-3-[2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine
SMILESC/N=C(/NCCc1ccc(OC(F)(F)F)cc1)NCC(C)C
InChIInChI=1S/C15H22F3N3O/c1-11(2)10-21-14(19-3)20-9-8-12-4-6-13(7-5-12)22-15(16,17)18/h4-7,11H,8-10H2,1-3H3,(H2,19,20,21)
InChIKeyVXXSSORBLFPJSO-UHFFFAOYSA-N
MW317.36 g/mol
LogP2.95
Rot. Bonds6

About 2-methyl-1-(2-methylpropyl)-3-[2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine

2-methyl-1-(2-methylpropyl)-3-[2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine (PubChem CID 111180341) has the molecular formula C15H22F3N3O and a molecular weight of 317.36 g/mol. Its IUPAC name is 2-methyl-1-(2-methylpropyl)-3-[2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-(2-methylpropyl)-3-[2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine
PubChem CID111180341
Molecular FormulaC15H22F3N3O
Molecular Weight317.36 g/mol
Exact Mass317.17
IUPAC Name2-methyl-1-(2-methylpropyl)-3-[2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine
SMILESC/N=C(/NCCc1ccc(OC(F)(F)F)cc1)NCC(C)C
InChIInChI=1S/C15H22F3N3O/c1-11(2)10-21-14(19-3)20-9-8-12-4-6-13(7-5-12)22-15(16,17)18/h4-7,11H,8-10H2,1-3H3,(H2,19,20,21)
InChIKeyVXXSSORBLFPJSO-UHFFFAOYSA-N
XLogP2.95
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.36
LogP ≤ 52.95
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'}

Analyze 2-methyl-1-(2-methylpropyl)-3-[2-[4-(trifluoromethoxy)phenyl]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

2-methyl-1-(2-methylsulfanylethyl)-3-[2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine
CID 111344939
1-(cyclopropylmethyl)-2-methyl-3-[2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine
CID 111867838
1-(4-ethoxybutyl)-2-methyl-3-[2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine;hydroiodide
CID 111943966
2-methyl-1-(2-morpholin-4-ylethyl)-3-[2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine;hydroiodide
CID 111059502
2-methyl-1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine;hydroiodide
CID 111932151
2-methyl-1-[2-[4-(trifluoromethoxy)phenyl]ethyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111377039
1-[3-(4-hydroxyphenyl)propyl]-2-methyl-3-(2-methylpropyl)guanidine
CID 111792990
2-methyl-1-[2-(4-propan-2-yloxyphenyl)ethyl]-3-propylguanidine
CID 111227199
2-methyl-1-(2-phenoxypropyl)-3-(2-phenylethyl)guanidine;hydroiodide
CID 111787920
1-(2-methoxy-3,3-dimethylbutyl)-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111710614
1-[(4-methoxyphenyl)methyl]-2-methyl-3-(2-methylpropyl)guanidine
CID 111177914
1-(3-methylbutyl)-4-(trifluoromethoxy)benzene
CID 129296221

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-methylpropyl)-3-[2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine?
The IUPAC name of 2-methyl-1-(2-methylpropyl)-3-[2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine (CID 111180341) is 2-methyl-1-(2-methylpropyl)-3-[2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine.
What is the SMILES notation for 2-methyl-1-(2-methylpropyl)-3-[2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine?
The canonical SMILES for 2-methyl-1-(2-methylpropyl)-3-[2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine is C/N=C(/NCCc1ccc(OC(F)(F)F)cc1)NCC(C)C.
What is the InChIKey of 2-methyl-1-(2-methylpropyl)-3-[2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine?
The InChIKey is VXXSSORBLFPJSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F3N3O/c1-11(2)10-21-14(19-3)20-9-8-12-4-6-13(7-5-12)22-15(16,17)18/h4-7,11H,8-10H2,1-3H3,(H2,19,20,21).
What are the key properties of 2-methyl-1-(2-methylpropyl)-3-[2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine?
2-methyl-1-(2-methylpropyl)-3-[2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine has a molecular weight of 317.36 g/mol, XLogP of 2.95, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-methylpropyl)-3-[2-[4-(trifluoromethoxy)phenyl]ethyl]guanidine is sourced from PubChem (CID 111180341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).