2-[(1-cyclopropylcyclobutyl)methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide

C14H25F3IN3 — CID 109474695

IUPAC2-[(1-cyclopropylcyclobutyl)methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC1(C2CC2)CCC1)NCCC(F)(F)F.I
InChIInChI=1S/C14H24F3N3.HI/c1-2-18-12(19-9-8-14(15,16)17)20-10-13(6-3-7-13)11-4-5-11;/h11H,2-10H2,1H3,(H2,18,19,20);1H
InChIKeyIBOVPHQVIOAZNH-UHFFFAOYSA-N
MW419.27 g/mol
LogP3.69
Rot. Bonds6

About 2-[(1-cyclopropylcyclobutyl)methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide

2-[(1-cyclopropylcyclobutyl)methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (PubChem CID 109474695) has the molecular formula C14H25F3IN3 and a molecular weight of 419.27 g/mol. Its IUPAC name is 2-[(1-cyclopropylcyclobutyl)methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(1-cyclopropylcyclobutyl)methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
PubChem CID109474695
Molecular FormulaC14H25F3IN3
Molecular Weight419.27 g/mol
Exact Mass419.10
IUPAC Name2-[(1-cyclopropylcyclobutyl)methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC1(C2CC2)CCC1)NCCC(F)(F)F.I
InChIInChI=1S/C14H24F3N3.HI/c1-2-18-12(19-9-8-14(15,16)17)20-10-13(6-3-7-13)11-4-5-11;/h11H,2-10H2,1H3,(H2,18,19,20);1H
InChIKeyIBOVPHQVIOAZNH-UHFFFAOYSA-N
XLogP3.69
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.27
LogP ≤ 53.69
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-2-[(1-methylcyclopentyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 109473199
1-ethyl-2-[(3-hydroxythiolan-3-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109472084
1-ethyl-2-[(3-methyloxetan-3-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109473208
1-ethyl-2-[(1-phenylcyclopropyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111999914
1-ethyl-2-[[1-(2-methylphenyl)cyclopropyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109474960
1-ethyl-2-[(4-pyrrolidin-1-yloxan-4-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109475094
1-ethyl-2-(oxolan-2-ylmethyl)-3-(3,3,3-trifluoropropyl)guanidine
CID 111778341
1-ethyl-2-[(1-ethylpiperidin-2-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 109473183
2-(1,4-diazabicyclo[2.2.2]octan-2-ylmethyl)-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109473312
N-ethyl-2-[[ethylamino-(3,3,3-trifluoropropylamino)methylidene]amino]acetamide
CID 109471873
2-cyclopentyl-N-[2-[[N-ethyl-N'-(3,3,3-trifluoropropyl)carbamimidoyl]amino]ethyl]acetamide;hydroiodide
CID 109471268
1-ethyl-2-(3-methyl-2-pyrrolidin-1-ylbutyl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109474564

Frequently Asked Questions

What is the IUPAC name of 2-[(1-cyclopropylcyclobutyl)methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The IUPAC name of 2-[(1-cyclopropylcyclobutyl)methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (CID 109474695) is 2-[(1-cyclopropylcyclobutyl)methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[(1-cyclopropylcyclobutyl)methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The canonical SMILES for 2-[(1-cyclopropylcyclobutyl)methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is CCN/C(=N\CC1(C2CC2)CCC1)NCCC(F)(F)F.I.
What is the InChIKey of 2-[(1-cyclopropylcyclobutyl)methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The InChIKey is IBOVPHQVIOAZNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24F3N3.HI/c1-2-18-12(19-9-8-14(15,16)17)20-10-13(6-3-7-13)11-4-5-11;/h11H,2-10H2,1H3,(H2,18,19,20);1H.
What are the key properties of 2-[(1-cyclopropylcyclobutyl)methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
2-[(1-cyclopropylcyclobutyl)methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide has a molecular weight of 419.27 g/mol, XLogP of 3.69, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-cyclopropylcyclobutyl)methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is sourced from PubChem (CID 109474695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).