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

C16H18F3N3 — CID 111823185

IUPAC2-(cyclobutylmethyl)-1-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine
SMILESN/C(=N\CC1CCC1)NCC#Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H18F3N3/c17-16(18,19)14-8-6-12(7-9-14)5-2-10-21-15(20)22-11-13-3-1-4-13/h6-9,13H,1,3-4,10-11H2,(H3,20,21,22)
InChIKeyBLDHJGYMURXLIQ-UHFFFAOYSA-N
MW309.33 g/mol
LogP2.76
Rot. Bonds3

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

2-(cyclobutylmethyl)-1-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine (PubChem CID 111823185) has the molecular formula C16H18F3N3 and a molecular weight of 309.33 g/mol. Its IUPAC name is 2-(cyclobutylmethyl)-1-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine.

Molecular Properties

Compound Name2-(cyclobutylmethyl)-1-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine
PubChem CID111823185
Molecular FormulaC16H18F3N3
Molecular Weight309.33 g/mol
Exact Mass309.15
IUPAC Name2-(cyclobutylmethyl)-1-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine
SMILESN/C(=N\CC1CCC1)NCC#Cc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C16H18F3N3/c17-16(18,19)14-8-6-12(7-9-14)5-2-10-21-15(20)22-11-13-3-1-4-13/h6-9,13H,1,3-4,10-11H2,(H3,20,21,22)
InChIKeyBLDHJGYMURXLIQ-UHFFFAOYSA-N
XLogP2.76
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 52.76
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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Frequently Asked Questions

What is the IUPAC name of 2-(cyclobutylmethyl)-1-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine?
The IUPAC name of 2-(cyclobutylmethyl)-1-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine (CID 111823185) is 2-(cyclobutylmethyl)-1-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine.
What is the SMILES notation for 2-(cyclobutylmethyl)-1-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine?
The canonical SMILES for 2-(cyclobutylmethyl)-1-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine is N/C(=N\CC1CCC1)NCC#Cc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-(cyclobutylmethyl)-1-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine?
The InChIKey is BLDHJGYMURXLIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3N3/c17-16(18,19)14-8-6-12(7-9-14)5-2-10-21-15(20)22-11-13-3-1-4-13/h6-9,13H,1,3-4,10-11H2,(H3,20,21,22).
What are the key properties of 2-(cyclobutylmethyl)-1-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine?
2-(cyclobutylmethyl)-1-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine has a molecular weight of 309.33 g/mol, XLogP of 2.76, 3 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclobutylmethyl)-1-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine is sourced from PubChem (CID 111823185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).