1-butyl-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine

C13H18F3N3O — CID 111037930

IUPAC1-butyl-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
SMILESCCCCN/C(N)=N/Cc1ccccc1OC(F)(F)F
InChIInChI=1S/C13H18F3N3O/c1-2-3-8-18-12(17)19-9-10-6-4-5-7-11(10)20-13(14,15)16/h4-7H,2-3,8-9H2,1H3,(H3,17,18,19)
InChIKeyBVEDONZZDDNJNR-UHFFFAOYSA-N
MW289.30 g/mol
LogP2.79
Rot. Bonds6

About 1-butyl-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine

1-butyl-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine (PubChem CID 111037930) has the molecular formula C13H18F3N3O and a molecular weight of 289.30 g/mol. Its IUPAC name is 1-butyl-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-butyl-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
PubChem CID111037930
Molecular FormulaC13H18F3N3O
Molecular Weight289.30 g/mol
Exact Mass289.14
IUPAC Name1-butyl-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
SMILESCCCCN/C(N)=N/Cc1ccccc1OC(F)(F)F
InChIInChI=1S/C13H18F3N3O/c1-2-3-8-18-12(17)19-9-10-6-4-5-7-11(10)20-13(14,15)16/h4-7H,2-3,8-9H2,1H3,(H3,17,18,19)
InChIKeyBVEDONZZDDNJNR-UHFFFAOYSA-N
XLogP2.79
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.30
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

1-(2-methylpropyl)-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111037941
1-(3,4-dimethylphenyl)-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111037945
1-(4-methoxyphenyl)-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111037926
1-hexyl-2-[[2-(hydroxymethyl)phenyl]methyl]guanidine
CID 111077305
2-[(2,3-dimethoxyphenyl)methyl]-1-hexylguanidine
CID 111045824
1-(4-ethoxybutyl)-3-ethyl-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111847454
2-[[2-(difluoromethoxy)phenyl]methyl]-1-(3-ethoxypropyl)guanidine;hydroiodide
CID 111039887
1-butyl-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine
CID 111032462
1-ethyl-3-[4-(2-oxo-1-pyridinyl)butyl]-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111848365
2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-hexylguanidine
CID 111034457
1-ethyl-3-[4-(4-methylpiperazin-1-yl)butyl]-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111848189
1-ethyl-3-prop-2-ynyl-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine
CID 111847405

Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine?
The IUPAC name of 1-butyl-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine (CID 111037930) is 1-butyl-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine.
What is the SMILES notation for 1-butyl-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine?
The canonical SMILES for 1-butyl-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine is CCCCN/C(N)=N/Cc1ccccc1OC(F)(F)F.
What is the InChIKey of 1-butyl-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine?
The InChIKey is BVEDONZZDDNJNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F3N3O/c1-2-3-8-18-12(17)19-9-10-6-4-5-7-11(10)20-13(14,15)16/h4-7H,2-3,8-9H2,1H3,(H3,17,18,19).
What are the key properties of 1-butyl-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine?
1-butyl-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine has a molecular weight of 289.30 g/mol, XLogP of 2.79, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine is sourced from PubChem (CID 111037930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).