1-(spiro[2.2]pentan-2-ylmethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine

C15H18F3N3 — CID 122099445

IUPAC1-(spiro[2.2]pentan-2-ylmethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
SMILESN/C(=N\Cc1cccc(C(F)(F)F)c1)NCC1CC12CC2
InChIInChI=1S/C15H18F3N3/c16-15(17,18)11-3-1-2-10(6-11)8-20-13(19)21-9-12-7-14(12)4-5-14/h1-3,6,12H,4-5,7-9H2,(H3,19,20,21)
InChIKeyJTTOVUFBRZSCID-UHFFFAOYSA-N
MW297.32 g/mol
LogP2.91
Rot. Bonds4

About 1-(spiro[2.2]pentan-2-ylmethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine

1-(spiro[2.2]pentan-2-ylmethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine (PubChem CID 122099445) has the molecular formula C15H18F3N3 and a molecular weight of 297.32 g/mol. Its IUPAC name is 1-(spiro[2.2]pentan-2-ylmethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-(spiro[2.2]pentan-2-ylmethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
PubChem CID122099445
Molecular FormulaC15H18F3N3
Molecular Weight297.32 g/mol
Exact Mass297.15
IUPAC Name1-(spiro[2.2]pentan-2-ylmethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
SMILESN/C(=N\Cc1cccc(C(F)(F)F)c1)NCC1CC12CC2
InChIInChI=1S/C15H18F3N3/c16-15(17,18)11-3-1-2-10(6-11)8-20-13(19)21-9-12-7-14(12)4-5-14/h1-3,6,12H,4-5,7-9H2,(H3,19,20,21)
InChIKeyJTTOVUFBRZSCID-UHFFFAOYSA-N
XLogP2.91
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.32
LogP ≤ 52.91
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'}

Analyze 1-(spiro[2.2]pentan-2-ylmethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(cyclobutylmethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111026726
1-tert-butyl-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 62363272
1-[(2-methyltetrazol-5-yl)methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 120603215
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111026699
1-(4-methylphenyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111026700
1-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 120580620
1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 119140939
1-(cyclopropylmethyl)-3-ethyl-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111267493
1-[4-(trifluoromethoxy)phenyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111026709
1-[(4-chloro-1-methylpyrazol-3-yl)methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 122097565
1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 119141002
N'-[[3-(trifluoromethyl)phenyl]methyl]piperidine-1-carboximidamide;hydroiodide
CID 111026746

Frequently Asked Questions

What is the IUPAC name of 1-(spiro[2.2]pentan-2-ylmethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-(spiro[2.2]pentan-2-ylmethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine (CID 122099445) is 1-(spiro[2.2]pentan-2-ylmethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-(spiro[2.2]pentan-2-ylmethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-(spiro[2.2]pentan-2-ylmethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine is N/C(=N\Cc1cccc(C(F)(F)F)c1)NCC1CC12CC2.
What is the InChIKey of 1-(spiro[2.2]pentan-2-ylmethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine?
The InChIKey is JTTOVUFBRZSCID-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3N3/c16-15(17,18)11-3-1-2-10(6-11)8-20-13(19)21-9-12-7-14(12)4-5-14/h1-3,6,12H,4-5,7-9H2,(H3,19,20,21).
What are the key properties of 1-(spiro[2.2]pentan-2-ylmethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine?
1-(spiro[2.2]pentan-2-ylmethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine has a molecular weight of 297.32 g/mol, XLogP of 2.91, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(spiro[2.2]pentan-2-ylmethyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 122099445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).