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

C12H23F2N3 — CID 109469530

IUPAC1-(2,2-difluoroethyl)-3-ethyl-2-[(1-ethylcyclobutyl)methyl]guanidine
SMILESCCN/C(=N\CC1(CC)CCC1)NCC(F)F
InChIInChI=1S/C12H23F2N3/c1-3-12(6-5-7-12)9-17-11(15-4-2)16-8-10(13)14/h10H,3-9H2,1-2H3,(H2,15,16,17)
InChIKeyHHOKJCPERAIAPF-UHFFFAOYSA-N
MW247.33 g/mol
LogP2.39
Rot. Bonds6

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

1-(2,2-difluoroethyl)-3-ethyl-2-[(1-ethylcyclobutyl)methyl]guanidine (PubChem CID 109469530) has the molecular formula C12H23F2N3 and a molecular weight of 247.33 g/mol. Its IUPAC name is 1-(2,2-difluoroethyl)-3-ethyl-2-[(1-ethylcyclobutyl)methyl]guanidine.

Molecular Properties

Compound Name1-(2,2-difluoroethyl)-3-ethyl-2-[(1-ethylcyclobutyl)methyl]guanidine
PubChem CID109469530
Molecular FormulaC12H23F2N3
Molecular Weight247.33 g/mol
Exact Mass247.19
IUPAC Name1-(2,2-difluoroethyl)-3-ethyl-2-[(1-ethylcyclobutyl)methyl]guanidine
SMILESCCN/C(=N\CC1(CC)CCC1)NCC(F)F
InChIInChI=1S/C12H23F2N3/c1-3-12(6-5-7-12)9-17-11(15-4-2)16-8-10(13)14/h10H,3-9H2,1-2H3,(H2,15,16,17)
InChIKeyHHOKJCPERAIAPF-UHFFFAOYSA-N
XLogP2.39
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.33
LogP ≤ 52.39
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

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-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-[(1-Ethylcyclobutyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109469511
1-[(1-Ethylcyclobutyl)methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109469512
1-Ethyl-2-[(1-ethylcyclobutyl)methyl]-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide
CID 109469581
1-Ethyl-2-[(1-ethylcyclobutyl)methyl]-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine
CID 109469582
1-(2,2-Difluoroethyl)-3-[(1-ethylcyclobutyl)methyl]-2-methylguanidine
CID 109469866
1-Ethyl-2-[(1-ethylcyclobutyl)methyl]-3-(3-fluoropropyl)guanidine
CID 109470206

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoroethyl)-3-ethyl-2-[(1-ethylcyclobutyl)methyl]guanidine?
The IUPAC name of 1-(2,2-difluoroethyl)-3-ethyl-2-[(1-ethylcyclobutyl)methyl]guanidine (CID 109469530) is 1-(2,2-difluoroethyl)-3-ethyl-2-[(1-ethylcyclobutyl)methyl]guanidine.
What is the SMILES notation for 1-(2,2-difluoroethyl)-3-ethyl-2-[(1-ethylcyclobutyl)methyl]guanidine?
The canonical SMILES for 1-(2,2-difluoroethyl)-3-ethyl-2-[(1-ethylcyclobutyl)methyl]guanidine is CCN/C(=N\CC1(CC)CCC1)NCC(F)F.
What is the InChIKey of 1-(2,2-difluoroethyl)-3-ethyl-2-[(1-ethylcyclobutyl)methyl]guanidine?
The InChIKey is HHOKJCPERAIAPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23F2N3/c1-3-12(6-5-7-12)9-17-11(15-4-2)16-8-10(13)14/h10H,3-9H2,1-2H3,(H2,15,16,17).
What are the key properties of 1-(2,2-difluoroethyl)-3-ethyl-2-[(1-ethylcyclobutyl)methyl]guanidine?
1-(2,2-difluoroethyl)-3-ethyl-2-[(1-ethylcyclobutyl)methyl]guanidine has a molecular weight of 247.33 g/mol, XLogP of 2.39, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoroethyl)-3-ethyl-2-[(1-ethylcyclobutyl)methyl]guanidine is sourced from PubChem (CID 109469530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).