1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine

C12H22F3N3 — CID 109469512

IUPAC1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
SMILESCCC1(CN/C(=N/C)NCCC(F)(F)F)CCC1
InChIInChI=1S/C12H22F3N3/c1-3-11(5-4-6-11)9-18-10(16-2)17-8-7-12(13,14)15/h3-9H2,1-2H3,(H2,16,17,18)
InChIKeyCLNXKKYXRNABDB-UHFFFAOYSA-N
MW265.32 g/mol
LogP2.68
Rot. Bonds5

About 1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine

1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine (PubChem CID 109469512) has the molecular formula C12H22F3N3 and a molecular weight of 265.32 g/mol. Its IUPAC name is 1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine.

Molecular Properties

Compound Name1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
PubChem CID109469512
Molecular FormulaC12H22F3N3
Molecular Weight265.32 g/mol
Exact Mass265.18
IUPAC Name1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
SMILESCCC1(CN/C(=N/C)NCCC(F)(F)F)CCC1
InChIInChI=1S/C12H22F3N3/c1-3-11(5-4-6-11)9-18-10(16-2)17-8-7-12(13,14)15/h3-9H2,1-2H3,(H2,16,17,18)
InChIKeyCLNXKKYXRNABDB-UHFFFAOYSA-N
XLogP2.68
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.32
LogP ≤ 52.68
H-Bond Donors ≤ 52
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

4-Tert-butyl-6-(trifluoromethyl)-1,4,5,6-tetrahydropyrimidin-2-amine
CID 101338774
1-[(1-Ethylcyclobutyl)methyl]-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 109468572
1-[(1-Ethylcyclobutyl)methyl]-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
CID 109468573
1-Ethyl-2-[(1-ethylcyclobutyl)methyl]-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine;hydroiodide
CID 109468694
1-Ethyl-2-[(1-ethylcyclobutyl)methyl]-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine
CID 109468695
1-Ethyl-2-[(1-ethylcyclobutyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109468806
1-Ethyl-2-[(1-ethylcyclobutyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 109468807
1-[(1-Ethylcyclobutyl)methyl]-2-methyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 109469039
1-[(1-Ethylcyclobutyl)methyl]-2-methyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine
CID 109469257
1-Ethyl-2-[(1-ethylcyclobutyl)methyl]-3-(5,5,5-trifluoropentyl)guanidine;hydroiodide
CID 109469266
1-Ethyl-2-[(1-ethylcyclobutyl)methyl]-3-(5,5,5-trifluoropentyl)guanidine
CID 109469267
1-Ethyl-2-[(1-ethylcyclobutyl)methyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 109469316

Frequently Asked Questions

What is the IUPAC name of 1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine?
The IUPAC name of 1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine (CID 109469512) is 1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine.
What is the SMILES notation for 1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine?
The canonical SMILES for 1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine is CCC1(CN/C(=N/C)NCCC(F)(F)F)CCC1.
What is the InChIKey of 1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine?
The InChIKey is CLNXKKYXRNABDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F3N3/c1-3-11(5-4-6-11)9-18-10(16-2)17-8-7-12(13,14)15/h3-9H2,1-2H3,(H2,16,17,18).
What are the key properties of 1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine?
1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine has a molecular weight of 265.32 g/mol, XLogP of 2.68, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine is sourced from PubChem (CID 109469512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).