1,1,3,3-tetramethyl-2-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine

C15H18F3N3 — CID 111823171

IUPAC1,1,3,3-tetramethyl-2-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine
SMILESCN(C)C(=NCC#Cc1ccc(C(F)(F)F)cc1)N(C)C
InChIInChI=1S/C15H18F3N3/c1-20(2)14(21(3)4)19-11-5-6-12-7-9-13(10-8-12)15(16,17)18/h7-10H,11H2,1-4H3
InChIKeyBXCOOJSAUFQEIH-UHFFFAOYSA-N
MW297.32 g/mol
LogP2.54
Rot. Bonds1

About 1,1,3,3-tetramethyl-2-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine

1,1,3,3-tetramethyl-2-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine (PubChem CID 111823171) has the molecular formula C15H18F3N3 and a molecular weight of 297.32 g/mol. Its IUPAC name is 1,1,3,3-tetramethyl-2-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine.

Molecular Properties

Compound Name1,1,3,3-tetramethyl-2-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine
PubChem CID111823171
Molecular FormulaC15H18F3N3
Molecular Weight297.32 g/mol
Exact Mass297.15
IUPAC Name1,1,3,3-tetramethyl-2-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine
SMILESCN(C)C(=NCC#Cc1ccc(C(F)(F)F)cc1)N(C)C
InChIInChI=1S/C15H18F3N3/c1-20(2)14(21(3)4)19-11-5-6-12-7-9-13(10-8-12)15(16,17)18/h7-10H,11H2,1-4H3
InChIKeyBXCOOJSAUFQEIH-UHFFFAOYSA-N
XLogP2.54
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.32
LogP ≤ 52.54
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 1,1,3,3-tetramethyl-2-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine?
The IUPAC name of 1,1,3,3-tetramethyl-2-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine (CID 111823171) is 1,1,3,3-tetramethyl-2-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine.
What is the SMILES notation for 1,1,3,3-tetramethyl-2-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine?
The canonical SMILES for 1,1,3,3-tetramethyl-2-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine is CN(C)C(=NCC#Cc1ccc(C(F)(F)F)cc1)N(C)C.
What is the InChIKey of 1,1,3,3-tetramethyl-2-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine?
The InChIKey is BXCOOJSAUFQEIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3N3/c1-20(2)14(21(3)4)19-11-5-6-12-7-9-13(10-8-12)15(16,17)18/h7-10H,11H2,1-4H3.
What are the key properties of 1,1,3,3-tetramethyl-2-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine?
1,1,3,3-tetramethyl-2-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine has a molecular weight of 297.32 g/mol, XLogP of 2.54, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3,3-tetramethyl-2-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine is sourced from PubChem (CID 111823171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).