1,1-diethyl-2-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine

C17H24F3N3 — CID 111820806

IUPAC1,1-diethyl-2-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine
SMILESCCN(CC)/C(N)=N/CC1(c2cccc(C(F)(F)F)c2)CCC1
InChIInChI=1S/C17H24F3N3/c1-3-23(4-2)15(21)22-12-16(9-6-10-16)13-7-5-8-14(11-13)17(18,19)20/h5,7-8,11H,3-4,6,9-10,12H2,1-2H3,(H2,21,22)
InChIKeyRCQLNDYVGMJXDR-UHFFFAOYSA-N
MW327.39 g/mol
LogP3.78
Rot. Bonds5

About 1,1-diethyl-2-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine

1,1-diethyl-2-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine (PubChem CID 111820806) has the molecular formula C17H24F3N3 and a molecular weight of 327.39 g/mol. Its IUPAC name is 1,1-diethyl-2-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine.

Molecular Properties

Compound Name1,1-diethyl-2-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine
PubChem CID111820806
Molecular FormulaC17H24F3N3
Molecular Weight327.39 g/mol
Exact Mass327.19
IUPAC Name1,1-diethyl-2-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine
SMILESCCN(CC)/C(N)=N/CC1(c2cccc(C(F)(F)F)c2)CCC1
InChIInChI=1S/C17H24F3N3/c1-3-23(4-2)15(21)22-12-16(9-6-10-16)13-7-5-8-14(11-13)17(18,19)20/h5,7-8,11H,3-4,6,9-10,12H2,1-2H3,(H2,21,22)
InChIKeyRCQLNDYVGMJXDR-UHFFFAOYSA-N
XLogP3.78
TPSA41.62 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.39
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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

1,1-diethyl-2-[[1-[3-(trifluoromethyl)phenyl]cyclopentyl]methyl]guanidine;hydroiodide
CID 111083320
2-[[1-(3-bromophenyl)cyclobutyl]methyl]-1,1-diethylguanidine
CID 111077393
1-ethyl-3-(2-hydroxyethyl)-2-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine
CID 111987671
2-[[1-(4-chlorophenyl)cyclobutyl]methyl]-1,1-diethylguanidine;hydroiodide
CID 111098218
1-ethyl-3-(2-hydroxyethyl)-2-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine;hydroiodide
CID 111987670
1-pyridin-2-yl-2-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine;hydroiodide
CID 119148354
3-[[N-ethyl-N'-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]carbamimidoyl]amino]-N,N-dimethylpropanamide
CID 111687448
1-tert-butyl-2-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]guanidine;hydroiodide
CID 111080864
1-(4-methylphenyl)-2-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]guanidine
CID 111080873
2-[1-[3-(trifluoromethyl)phenyl]cyclobutyl]acetic acid
CID 66748836
N,N-dimethyl-1-[1-[3-(trifluoromethyl)phenyl]cyclohexyl]methanamine
CID 53318453
1-ethyl-3-(3-methylsulfonylpropyl)-2-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine;hydroiodide
CID 111687281

Frequently Asked Questions

What is the IUPAC name of 1,1-diethyl-2-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine?
The IUPAC name of 1,1-diethyl-2-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine (CID 111820806) is 1,1-diethyl-2-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine.
What is the SMILES notation for 1,1-diethyl-2-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine?
The canonical SMILES for 1,1-diethyl-2-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine is CCN(CC)/C(N)=N/CC1(c2cccc(C(F)(F)F)c2)CCC1.
What is the InChIKey of 1,1-diethyl-2-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine?
The InChIKey is RCQLNDYVGMJXDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F3N3/c1-3-23(4-2)15(21)22-12-16(9-6-10-16)13-7-5-8-14(11-13)17(18,19)20/h5,7-8,11H,3-4,6,9-10,12H2,1-2H3,(H2,21,22).
What are the key properties of 1,1-diethyl-2-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine?
1,1-diethyl-2-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine has a molecular weight of 327.39 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethyl-2-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine is sourced from PubChem (CID 111820806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).