2-(4-propan-2-yloxybutyl)-1-[2-(trifluoromethoxy)phenyl]guanidine

C15H22F3N3O2 — CID 110029210

IUPAC2-(4-propan-2-yloxybutyl)-1-[2-(trifluoromethoxy)phenyl]guanidine
SMILESCC(C)OCCCC/N=C(\N)Nc1ccccc1OC(F)(F)F
InChIInChI=1S/C15H22F3N3O2/c1-11(2)22-10-6-5-9-20-14(19)21-12-7-3-4-8-13(12)23-15(16,17)18/h3-4,7-8,11H,5-6,9-10H2,1-2H3,(H3,19,20,21)
InChIKeyOBPYGXBGLDGAEN-UHFFFAOYSA-N
MW333.35 g/mol
LogP3.52
Rot. Bonds8

About 2-(4-propan-2-yloxybutyl)-1-[2-(trifluoromethoxy)phenyl]guanidine

2-(4-propan-2-yloxybutyl)-1-[2-(trifluoromethoxy)phenyl]guanidine (PubChem CID 110029210) has the molecular formula C15H22F3N3O2 and a molecular weight of 333.35 g/mol. Its IUPAC name is 2-(4-propan-2-yloxybutyl)-1-[2-(trifluoromethoxy)phenyl]guanidine.

Molecular Properties

Compound Name2-(4-propan-2-yloxybutyl)-1-[2-(trifluoromethoxy)phenyl]guanidine
PubChem CID110029210
Molecular FormulaC15H22F3N3O2
Molecular Weight333.35 g/mol
Exact Mass333.17
IUPAC Name2-(4-propan-2-yloxybutyl)-1-[2-(trifluoromethoxy)phenyl]guanidine
SMILESCC(C)OCCCC/N=C(\N)Nc1ccccc1OC(F)(F)F
InChIInChI=1S/C15H22F3N3O2/c1-11(2)22-10-6-5-9-20-14(19)21-12-7-3-4-8-13(12)23-15(16,17)18/h3-4,7-8,11H,5-6,9-10H2,1-2H3,(H3,19,20,21)
InChIKeyOBPYGXBGLDGAEN-UHFFFAOYSA-N
XLogP3.52
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.35
LogP ≤ 53.52
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-[3-(oxan-2-yl)propyl]-1-[2-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 110033320
1-(2,6-diethylphenyl)-2-(4-propan-2-yloxybutyl)guanidine;hydroiodide
CID 110029217
2-[2-(1,3-thiazol-2-yl)propyl]-1-[2-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 110032796
1-(3-ethylphenyl)-2-(4-propan-2-yloxybutyl)guanidine
CID 110029222
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-[2-(trifluoromethoxy)phenyl]guanidine
CID 119955496
2-[3-[di(propan-2-yl)amino]propyl]-1-(2-methoxyphenyl)guanidine;hydroiodide
CID 111821758
2-[(2,5-dimethyloxolan-3-yl)methyl]-1-[2-(trifluoromethoxy)phenyl]guanidine
CID 122099258
2-[(1,4-dimethylpiperazin-2-yl)methyl]-1-[2-(trifluoromethoxy)phenyl]guanidine
CID 119955508
2-(3,3-difluorocyclobutyl)-1-[2-(trifluoromethoxy)phenyl]guanidine
CID 120514508
2-[3-(dimethylamino)propyl]-1-(2-methoxyphenyl)guanidine;hydroiodide
CID 111023855
3-propan-2-yloxy-N-[[2-(trifluoromethoxy)phenyl]methyl]propan-1-amine
CID 28726645
2-(cyclohex-3-en-1-ylmethyl)-1-[2-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 119955491

Frequently Asked Questions

What is the IUPAC name of 2-(4-propan-2-yloxybutyl)-1-[2-(trifluoromethoxy)phenyl]guanidine?
The IUPAC name of 2-(4-propan-2-yloxybutyl)-1-[2-(trifluoromethoxy)phenyl]guanidine (CID 110029210) is 2-(4-propan-2-yloxybutyl)-1-[2-(trifluoromethoxy)phenyl]guanidine.
What is the SMILES notation for 2-(4-propan-2-yloxybutyl)-1-[2-(trifluoromethoxy)phenyl]guanidine?
The canonical SMILES for 2-(4-propan-2-yloxybutyl)-1-[2-(trifluoromethoxy)phenyl]guanidine is CC(C)OCCCC/N=C(\N)Nc1ccccc1OC(F)(F)F.
What is the InChIKey of 2-(4-propan-2-yloxybutyl)-1-[2-(trifluoromethoxy)phenyl]guanidine?
The InChIKey is OBPYGXBGLDGAEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F3N3O2/c1-11(2)22-10-6-5-9-20-14(19)21-12-7-3-4-8-13(12)23-15(16,17)18/h3-4,7-8,11H,5-6,9-10H2,1-2H3,(H3,19,20,21).
What are the key properties of 2-(4-propan-2-yloxybutyl)-1-[2-(trifluoromethoxy)phenyl]guanidine?
2-(4-propan-2-yloxybutyl)-1-[2-(trifluoromethoxy)phenyl]guanidine has a molecular weight of 333.35 g/mol, XLogP of 3.52, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-propan-2-yloxybutyl)-1-[2-(trifluoromethoxy)phenyl]guanidine is sourced from PubChem (CID 110029210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).