2-(2-methylpropyl)-1-[4-(trifluoromethyl)phenyl]guanidine

C12H16F3N3 — CID 62378704

IUPAC2-(2-methylpropyl)-1-[4-(trifluoromethyl)phenyl]guanidine
SMILESCC(C)C/N=C(\N)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H16F3N3/c1-8(2)7-17-11(16)18-10-5-3-9(4-6-10)12(13,14)15/h3-6,8H,7H2,1-2H3,(H3,16,17,18)
InChIKeyBKHXYQLCHKZDBU-UHFFFAOYSA-N
MW259.28 g/mol
LogP3.09
Rot. Bonds3

About 2-(2-methylpropyl)-1-[4-(trifluoromethyl)phenyl]guanidine

2-(2-methylpropyl)-1-[4-(trifluoromethyl)phenyl]guanidine (PubChem CID 62378704) has the molecular formula C12H16F3N3 and a molecular weight of 259.28 g/mol. Its IUPAC name is 2-(2-methylpropyl)-1-[4-(trifluoromethyl)phenyl]guanidine.

Molecular Properties

Compound Name2-(2-methylpropyl)-1-[4-(trifluoromethyl)phenyl]guanidine
PubChem CID62378704
Molecular FormulaC12H16F3N3
Molecular Weight259.28 g/mol
Exact Mass259.13
IUPAC Name2-(2-methylpropyl)-1-[4-(trifluoromethyl)phenyl]guanidine
SMILESCC(C)C/N=C(\N)Nc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H16F3N3/c1-8(2)7-17-11(16)18-10-5-3-9(4-6-10)12(13,14)15/h3-6,8H,7H2,1-2H3,(H3,16,17,18)
InChIKeyBKHXYQLCHKZDBU-UHFFFAOYSA-N
XLogP3.09
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.28
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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-(2-methylpropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 62378706
1-[4-(difluoromethylsulfanyl)phenyl]-2-(2-methylpropyl)guanidine
CID 55068551
2-(2-methylpropyl)-1-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine
CID 111823147
2-tert-butyl-1-[4-(trifluoromethyl)phenyl]guanidine
CID 62378703
1-(3,5-difluorophenyl)-2-(2-methylpropyl)guanidine
CID 62381463
2-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-1-phenylguanidine
CID 110926746
1-(3-fluorophenyl)-2-(2-methylpropyl)guanidine
CID 62379621
1-(3-bromo-4-methylphenyl)-2-(2-methylpropyl)guanidine
CID 63334509
2-(2,2-difluoroethyl)-1-(4-methylphenyl)guanidine
CID 111757688
1-(4-methylphenyl)-2-[2-[4-(trifluoromethyl)phenoxy]ethyl]guanidine;hydroiodide
CID 111073048
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(2-methylpropyl)guanidine
CID 55068216
1-(3,5-dimethylphenyl)-2-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]guanidine
CID 111082673

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpropyl)-1-[4-(trifluoromethyl)phenyl]guanidine?
The IUPAC name of 2-(2-methylpropyl)-1-[4-(trifluoromethyl)phenyl]guanidine (CID 62378704) is 2-(2-methylpropyl)-1-[4-(trifluoromethyl)phenyl]guanidine.
What is the SMILES notation for 2-(2-methylpropyl)-1-[4-(trifluoromethyl)phenyl]guanidine?
The canonical SMILES for 2-(2-methylpropyl)-1-[4-(trifluoromethyl)phenyl]guanidine is CC(C)C/N=C(\N)Nc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-(2-methylpropyl)-1-[4-(trifluoromethyl)phenyl]guanidine?
The InChIKey is BKHXYQLCHKZDBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N3/c1-8(2)7-17-11(16)18-10-5-3-9(4-6-10)12(13,14)15/h3-6,8H,7H2,1-2H3,(H3,16,17,18).
What are the key properties of 2-(2-methylpropyl)-1-[4-(trifluoromethyl)phenyl]guanidine?
2-(2-methylpropyl)-1-[4-(trifluoromethyl)phenyl]guanidine has a molecular weight of 259.28 g/mol, XLogP of 3.09, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropyl)-1-[4-(trifluoromethyl)phenyl]guanidine is sourced from PubChem (CID 62378704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).