2-(2-methylpropyl)-1-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine

C15H18F3N3 — CID 111800368

IUPAC2-(2-methylpropyl)-1-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine
SMILESCC(C)C/N=C(\N)NCC#Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H18F3N3/c1-11(2)10-21-14(19)20-8-4-6-12-5-3-7-13(9-12)15(16,17)18/h3,5,7,9,11H,8,10H2,1-2H3,(H3,19,20,21)
InChIKeyLEOQOCFDOBDENW-UHFFFAOYSA-N
MW297.32 g/mol
LogP2.62
Rot. Bonds3

About 2-(2-methylpropyl)-1-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine

2-(2-methylpropyl)-1-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine (PubChem CID 111800368) has the molecular formula C15H18F3N3 and a molecular weight of 297.32 g/mol. Its IUPAC name is 2-(2-methylpropyl)-1-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine.

Molecular Properties

Compound Name2-(2-methylpropyl)-1-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine
PubChem CID111800368
Molecular FormulaC15H18F3N3
Molecular Weight297.32 g/mol
Exact Mass297.15
IUPAC Name2-(2-methylpropyl)-1-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine
SMILESCC(C)C/N=C(\N)NCC#Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H18F3N3/c1-11(2)10-21-14(19)20-8-4-6-12-5-3-7-13(9-12)15(16,17)18/h3,5,7,9,11H,8,10H2,1-2H3,(H3,19,20,21)
InChIKeyLEOQOCFDOBDENW-UHFFFAOYSA-N
XLogP2.62
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.32
LogP ≤ 52.62
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-(2-methylpropyl)-1-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine
CID 111823147
2-methyl-1-(3-methylbutyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine
CID 111548151
1-tert-butyl-2-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine;hydroiodide
CID 111800423
2,2-diphenyl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]acetamide
CID 24616941
2-methyl-1-(1-phenylethyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine;hydroiodide
CID 111545650
1-(4-hydroxy-2-methylbutyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea
CID 111504380
1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine
CID 109416848
1-[3-(2-methylpropoxy)propyl]-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea
CID 86994312
1-benzyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea
CID 90553760
1-(3-hydroxypropyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea
CID 110892280
1-ethyl-2-(3-methoxypropyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine
CID 136926175
2-methyl-1-(thian-3-yl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine
CID 111997783

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylpropyl)-1-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine?
The IUPAC name of 2-(2-methylpropyl)-1-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine (CID 111800368) is 2-(2-methylpropyl)-1-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine.
What is the SMILES notation for 2-(2-methylpropyl)-1-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine?
The canonical SMILES for 2-(2-methylpropyl)-1-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine is CC(C)C/N=C(\N)NCC#Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-(2-methylpropyl)-1-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine?
The InChIKey is LEOQOCFDOBDENW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3N3/c1-11(2)10-21-14(19)20-8-4-6-12-5-3-7-13(9-12)15(16,17)18/h3,5,7,9,11H,8,10H2,1-2H3,(H3,19,20,21).
What are the key properties of 2-(2-methylpropyl)-1-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine?
2-(2-methylpropyl)-1-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine has a molecular weight of 297.32 g/mol, XLogP of 2.62, 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-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine is sourced from PubChem (CID 111800368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).