2-(3-pyrrolidin-1-ylpropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine

C15H21F3N4O — CID 111034774

IUPAC2-(3-pyrrolidin-1-ylpropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine
SMILESN/C(=N\CCCN1CCCC1)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C15H21F3N4O/c16-15(17,18)23-13-6-4-12(5-7-13)21-14(19)20-8-3-11-22-9-1-2-10-22/h4-7H,1-3,8-11H2,(H3,19,20,21)
InChIKeyZTADNTRCDOHKQF-UHFFFAOYSA-N
MW330.35 g/mol
LogP2.80
Rot. Bonds6

About 2-(3-pyrrolidin-1-ylpropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine

2-(3-pyrrolidin-1-ylpropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine (PubChem CID 111034774) has the molecular formula C15H21F3N4O and a molecular weight of 330.35 g/mol. Its IUPAC name is 2-(3-pyrrolidin-1-ylpropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine.

Molecular Properties

Compound Name2-(3-pyrrolidin-1-ylpropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine
PubChem CID111034774
Molecular FormulaC15H21F3N4O
Molecular Weight330.35 g/mol
Exact Mass330.17
IUPAC Name2-(3-pyrrolidin-1-ylpropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine
SMILESN/C(=N\CCCN1CCCC1)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C15H21F3N4O/c16-15(17,18)23-13-6-4-12(5-7-13)21-14(19)20-8-3-11-22-9-1-2-10-22/h4-7H,1-3,8-11H2,(H3,19,20,21)
InChIKeyZTADNTRCDOHKQF-UHFFFAOYSA-N
XLogP2.80
TPSA62.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.35
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[2-(azepan-1-yl)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111057012
2-[2-(azepan-1-yl)ethyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111057011
2-[4-(3-methylpiperidin-1-yl)butyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111060264
2-[3-(azepan-1-yl)propyl]-1-(4-propan-2-yloxyphenyl)guanidine;hydroiodide
CID 111029591
2-[3-(dimethylamino)propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111023894
2-[[2-(piperidin-1-ylmethyl)phenyl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111036667
2-but-3-ynyl-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 119147793
2-(3-cyclohexyloxypropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111035488
1-[4-(trifluoromethoxy)phenyl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111800799
1-phenyl-2-(4-pyrrolidin-1-ylbutyl)guanidine
CID 110915897
2-[3-(dimethylamino)propyl]-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111023893
2-(2-oxo-2-piperidin-1-ylethyl)-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111058320

Frequently Asked Questions

What is the IUPAC name of 2-(3-pyrrolidin-1-ylpropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine?
The IUPAC name of 2-(3-pyrrolidin-1-ylpropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine (CID 111034774) is 2-(3-pyrrolidin-1-ylpropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine.
What is the SMILES notation for 2-(3-pyrrolidin-1-ylpropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine?
The canonical SMILES for 2-(3-pyrrolidin-1-ylpropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine is N/C(=N\CCCN1CCCC1)Nc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 2-(3-pyrrolidin-1-ylpropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine?
The InChIKey is ZTADNTRCDOHKQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F3N4O/c16-15(17,18)23-13-6-4-12(5-7-13)21-14(19)20-8-3-11-22-9-1-2-10-22/h4-7H,1-3,8-11H2,(H3,19,20,21).
What are the key properties of 2-(3-pyrrolidin-1-ylpropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine?
2-(3-pyrrolidin-1-ylpropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine has a molecular weight of 330.35 g/mol, XLogP of 2.80, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-pyrrolidin-1-ylpropyl)-1-[4-(trifluoromethoxy)phenyl]guanidine is sourced from PubChem (CID 111034774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).