2-spiro[2.4]heptan-2-yl-1-[4-(trifluoromethoxy)phenyl]guanidine

C15H18F3N3O — CID 120514302

IUPAC2-spiro[2.4]heptan-2-yl-1-[4-(trifluoromethoxy)phenyl]guanidine
SMILESN/C(=N\C1CC12CCCC2)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C15H18F3N3O/c16-15(17,18)22-11-5-3-10(4-6-11)20-13(19)21-12-9-14(12)7-1-2-8-14/h3-6,12H,1-2,7-9H2,(H3,19,20,21)
InChIKeyJGVWNZSVEKNESU-UHFFFAOYSA-N
MW313.32 g/mol
LogP3.64
Rot. Bonds3

About 2-spiro[2.4]heptan-2-yl-1-[4-(trifluoromethoxy)phenyl]guanidine

2-spiro[2.4]heptan-2-yl-1-[4-(trifluoromethoxy)phenyl]guanidine (PubChem CID 120514302) has the molecular formula C15H18F3N3O and a molecular weight of 313.32 g/mol. Its IUPAC name is 2-spiro[2.4]heptan-2-yl-1-[4-(trifluoromethoxy)phenyl]guanidine.

Molecular Properties

Compound Name2-spiro[2.4]heptan-2-yl-1-[4-(trifluoromethoxy)phenyl]guanidine
PubChem CID120514302
Molecular FormulaC15H18F3N3O
Molecular Weight313.32 g/mol
Exact Mass313.14
IUPAC Name2-spiro[2.4]heptan-2-yl-1-[4-(trifluoromethoxy)phenyl]guanidine
SMILESN/C(=N\C1CC12CCCC2)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C15H18F3N3O/c16-15(17,18)22-11-5-3-10(4-6-11)20-13(19)21-12-9-14(12)7-1-2-8-14/h3-6,12H,1-2,7-9H2,(H3,19,20,21)
InChIKeyJGVWNZSVEKNESU-UHFFFAOYSA-N
XLogP3.64
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.32
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(3,3-difluorocyclobutyl)-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 120514472
1-(4-methoxyphenyl)-2-spiro[2.2]pentan-2-ylguanidine
CID 122125973
2-(3-methoxy-2,2,3-trimethylcyclobutyl)-1-[4-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 111823010
2-[(1R,2S)-2-cyclopropylcyclopropyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 120666068
(1E)-1-[amino-[4-(trifluoromethoxy)anilino]methylidene]-2-cyclopentylguanidine
CID 118045517
2-[(3,3-difluorocyclopentyl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 120665920
1-(3-chloro-4-methoxyphenyl)-2-spiro[2.4]heptan-2-ylguanidine;hydroiodide
CID 120514305
2-[(1-thiomorpholin-4-ylcyclopentyl)methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111067632
[4-(trifluoromethoxy)phenyl]urea
CID 2779224
1-(3,5-dimethylphenyl)-2-spiro[2.2]pentan-2-ylguanidine
CID 122125967
1-[4-(trifluoromethoxy)phenyl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111800799
2-prop-2-ynyl-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111031568

Frequently Asked Questions

What is the IUPAC name of 2-spiro[2.4]heptan-2-yl-1-[4-(trifluoromethoxy)phenyl]guanidine?
The IUPAC name of 2-spiro[2.4]heptan-2-yl-1-[4-(trifluoromethoxy)phenyl]guanidine (CID 120514302) is 2-spiro[2.4]heptan-2-yl-1-[4-(trifluoromethoxy)phenyl]guanidine.
What is the SMILES notation for 2-spiro[2.4]heptan-2-yl-1-[4-(trifluoromethoxy)phenyl]guanidine?
The canonical SMILES for 2-spiro[2.4]heptan-2-yl-1-[4-(trifluoromethoxy)phenyl]guanidine is N/C(=N\C1CC12CCCC2)Nc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 2-spiro[2.4]heptan-2-yl-1-[4-(trifluoromethoxy)phenyl]guanidine?
The InChIKey is JGVWNZSVEKNESU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3N3O/c16-15(17,18)22-11-5-3-10(4-6-11)20-13(19)21-12-9-14(12)7-1-2-8-14/h3-6,12H,1-2,7-9H2,(H3,19,20,21).
What are the key properties of 2-spiro[2.4]heptan-2-yl-1-[4-(trifluoromethoxy)phenyl]guanidine?
2-spiro[2.4]heptan-2-yl-1-[4-(trifluoromethoxy)phenyl]guanidine has a molecular weight of 313.32 g/mol, XLogP of 3.64, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-spiro[2.4]heptan-2-yl-1-[4-(trifluoromethoxy)phenyl]guanidine is sourced from PubChem (CID 120514302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).