1-(3-methoxyphenyl)-2-[[1-(trifluoromethyl)cyclobutyl]methyl]guanidine

C14H18F3N3O — CID 120973515

IUPAC1-(3-methoxyphenyl)-2-[[1-(trifluoromethyl)cyclobutyl]methyl]guanidine
SMILESCOc1cccc(N/C(N)=N/CC2(C(F)(F)F)CCC2)c1
InChIInChI=1S/C14H18F3N3O/c1-21-11-5-2-4-10(8-11)20-12(18)19-9-13(6-3-7-13)14(15,16)17/h2,4-5,8H,3,6-7,9H2,1H3,(H3,18,19,20)
InChIKeySRULRRQOMJBTQD-UHFFFAOYSA-N
MW301.31 g/mol
LogP3.15
Rot. Bonds4

About 1-(3-methoxyphenyl)-2-[[1-(trifluoromethyl)cyclobutyl]methyl]guanidine

1-(3-methoxyphenyl)-2-[[1-(trifluoromethyl)cyclobutyl]methyl]guanidine (PubChem CID 120973515) has the molecular formula C14H18F3N3O and a molecular weight of 301.31 g/mol. Its IUPAC name is 1-(3-methoxyphenyl)-2-[[1-(trifluoromethyl)cyclobutyl]methyl]guanidine.

Molecular Properties

Compound Name1-(3-methoxyphenyl)-2-[[1-(trifluoromethyl)cyclobutyl]methyl]guanidine
PubChem CID120973515
Molecular FormulaC14H18F3N3O
Molecular Weight301.31 g/mol
Exact Mass301.14
IUPAC Name1-(3-methoxyphenyl)-2-[[1-(trifluoromethyl)cyclobutyl]methyl]guanidine
SMILESCOc1cccc(N/C(N)=N/CC2(C(F)(F)F)CCC2)c1
InChIInChI=1S/C14H18F3N3O/c1-21-11-5-2-4-10(8-11)20-12(18)19-9-13(6-3-7-13)14(15,16)17/h2,4-5,8H,3,6-7,9H2,1H3,(H3,18,19,20)
InChIKeySRULRRQOMJBTQD-UHFFFAOYSA-N
XLogP3.15
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.31
LogP ≤ 53.15
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-[(1-hydroxycyclohexyl)methyl]-1-(3-methoxyphenyl)guanidine
CID 111078425
2-[[1-(4-fluorophenyl)cyclopentyl]methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111068051
2-[[1-(3-fluorophenyl)cyclopropyl]methyl]-1-(3-methoxyphenyl)guanidine
CID 119148133
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[[1-(trifluoromethyl)cyclobutyl]methyl]guanidine
CID 120973503
2-[(3,3-difluorocyclohexyl)methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 120762442
1-(3-methoxyphenyl)-2-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111034741
2-[(4-fluorophenyl)methyl]-1-(3-methoxyphenyl)guanidine
CID 111025676
1-(3-methoxyphenyl)-2-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111048024
1-(3-methoxyphenyl)-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine
CID 111080999
2-(4,4-dimethylpentyl)-1-(3-methoxyphenyl)guanidine
CID 111818232
2-[(1-hydroxycyclobutyl)methyl]-1-(3-phenoxyphenyl)guanidine;hydroiodide
CID 111801699
2-[2-(3,5-difluorophenyl)ethyl]-1-(3-methoxyphenyl)guanidine
CID 111090273

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxyphenyl)-2-[[1-(trifluoromethyl)cyclobutyl]methyl]guanidine?
The IUPAC name of 1-(3-methoxyphenyl)-2-[[1-(trifluoromethyl)cyclobutyl]methyl]guanidine (CID 120973515) is 1-(3-methoxyphenyl)-2-[[1-(trifluoromethyl)cyclobutyl]methyl]guanidine.
What is the SMILES notation for 1-(3-methoxyphenyl)-2-[[1-(trifluoromethyl)cyclobutyl]methyl]guanidine?
The canonical SMILES for 1-(3-methoxyphenyl)-2-[[1-(trifluoromethyl)cyclobutyl]methyl]guanidine is COc1cccc(N/C(N)=N/CC2(C(F)(F)F)CCC2)c1.
What is the InChIKey of 1-(3-methoxyphenyl)-2-[[1-(trifluoromethyl)cyclobutyl]methyl]guanidine?
The InChIKey is SRULRRQOMJBTQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N3O/c1-21-11-5-2-4-10(8-11)20-12(18)19-9-13(6-3-7-13)14(15,16)17/h2,4-5,8H,3,6-7,9H2,1H3,(H3,18,19,20).
What are the key properties of 1-(3-methoxyphenyl)-2-[[1-(trifluoromethyl)cyclobutyl]methyl]guanidine?
1-(3-methoxyphenyl)-2-[[1-(trifluoromethyl)cyclobutyl]methyl]guanidine has a molecular weight of 301.31 g/mol, XLogP of 3.15, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxyphenyl)-2-[[1-(trifluoromethyl)cyclobutyl]methyl]guanidine is sourced from PubChem (CID 120973515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).