2-methyl-1-prop-2-enyl-3-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine;hydroiodide

C17H23F3IN3 — CID 111495065

IUPAC2-methyl-1-prop-2-enyl-3-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine;hydroiodide
SMILESC=CCN/C(=N\C)NCC1(c2cccc(C(F)(F)F)c2)CCC1.I
InChIInChI=1S/C17H22F3N3.HI/c1-3-10-22-15(21-2)23-12-16(8-5-9-16)13-6-4-7-14(11-13)17(18,19)20;/h3-4,6-7,11H,1,5,8-10,12H2,2H3,(H2,21,22,23);1H
InChIKeyDFQHCYJDKNJAIP-UHFFFAOYSA-N
MW453.29 g/mol
LogP4.10
Rot. Bonds5

About 2-methyl-1-prop-2-enyl-3-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine;hydroiodide

2-methyl-1-prop-2-enyl-3-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine;hydroiodide (PubChem CID 111495065) has the molecular formula C17H23F3IN3 and a molecular weight of 453.29 g/mol. Its IUPAC name is 2-methyl-1-prop-2-enyl-3-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-prop-2-enyl-3-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine;hydroiodide
PubChem CID111495065
Molecular FormulaC17H23F3IN3
Molecular Weight453.29 g/mol
Exact Mass453.09
IUPAC Name2-methyl-1-prop-2-enyl-3-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine;hydroiodide
SMILESC=CCN/C(=N\C)NCC1(c2cccc(C(F)(F)F)c2)CCC1.I
InChIInChI=1S/C17H22F3N3.HI/c1-3-10-22-15(21-2)23-12-16(8-5-9-16)13-6-4-7-14(11-13)17(18,19)20;/h3-4,6-7,11H,1,5,8-10,12H2,2H3,(H2,21,22,23);1H
InChIKeyDFQHCYJDKNJAIP-UHFFFAOYSA-N
XLogP4.10
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.29
LogP ≤ 54.10
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1-prop-2-enyl-3-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine
CID 111495066
2-methyl-1-prop-2-enyl-3-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]guanidine;hydroiodide
CID 110982456
2-methyl-1-[(1-phenylcyclobutyl)methyl]-3-prop-2-enylguanidine
CID 110982833
2-methyl-1-[(1-phenylcyclopentyl)methyl]-3-prop-2-enylguanidine
CID 110982827
N,N-dimethyl-3-[[N'-methyl-N-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]carbamimidoyl]amino]propanamide
CID 111687338
2-methyl-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine;hydroiodide
CID 111687257
2-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine
CID 111687382
1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-2-methyl-3-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine
CID 109393626
1-[[1-(4-fluorophenyl)cyclopentyl]methyl]-2-methyl-3-prop-2-enylguanidine
CID 110982525
N-methyl-3-[[[N'-methyl-N-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]carbamimidoyl]amino]methyl]benzamide
CID 111687262
2-methyl-1-propyl-3-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]guanidine
CID 111225219
1-benzyl-2-methyl-3-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]guanidine;hydroiodide
CID 110952419

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-prop-2-enyl-3-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-prop-2-enyl-3-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine;hydroiodide (CID 111495065) is 2-methyl-1-prop-2-enyl-3-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-prop-2-enyl-3-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-prop-2-enyl-3-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine;hydroiodide is C=CCN/C(=N\C)NCC1(c2cccc(C(F)(F)F)c2)CCC1.I.
What is the InChIKey of 2-methyl-1-prop-2-enyl-3-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine;hydroiodide?
The InChIKey is DFQHCYJDKNJAIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F3N3.HI/c1-3-10-22-15(21-2)23-12-16(8-5-9-16)13-6-4-7-14(11-13)17(18,19)20;/h3-4,6-7,11H,1,5,8-10,12H2,2H3,(H2,21,22,23);1H.
What are the key properties of 2-methyl-1-prop-2-enyl-3-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine;hydroiodide?
2-methyl-1-prop-2-enyl-3-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine;hydroiodide has a molecular weight of 453.29 g/mol, XLogP of 4.10, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-prop-2-enyl-3-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111495065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).