1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide

C15H20ClF3IN3 — CID 111988222

IUPAC1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESC/N=C(\NCCC(F)(F)F)NCC1(c2cccc(Cl)c2)CC1.I
InChIInChI=1S/C15H19ClF3N3.HI/c1-20-13(21-8-7-15(17,18)19)22-10-14(5-6-14)11-3-2-4-12(16)9-11;/h2-4,9H,5-8,10H2,1H3,(H2,20,21,22);1H
InChIKeyQBECEYVESCMLTM-UHFFFAOYSA-N
MW461.70 g/mol
LogP4.11
Rot. Bonds5

About 1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide

1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (PubChem CID 111988222) has the molecular formula C15H20ClF3IN3 and a molecular weight of 461.70 g/mol. Its IUPAC name is 1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
PubChem CID111988222
Molecular FormulaC15H20ClF3IN3
Molecular Weight461.70 g/mol
Exact Mass461.03
IUPAC Name1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESC/N=C(\NCCC(F)(F)F)NCC1(c2cccc(Cl)c2)CC1.I
InChIInChI=1S/C15H19ClF3N3.HI/c1-20-13(21-8-7-15(17,18)19)22-10-14(5-6-14)11-3-2-4-12(16)9-11;/h2-4,9H,5-8,10H2,1H3,(H2,20,21,22);1H
InChIKeyQBECEYVESCMLTM-UHFFFAOYSA-N
XLogP4.11
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.70
LogP ≤ 54.11
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-[[1-(4-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109473075
1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111640373
1-[[1-(3-bromophenyl)cyclobutyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109472605
1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide
CID 111640277
1-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109474784
1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-(5-methoxypentyl)-2-methylguanidine;hydroiodide
CID 111640177
1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111639689
methyl 5-[[N-[[1-(3-chlorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]pentanoate;hydroiodide
CID 111640483
1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-[3-(cyclopropylmethoxy)propyl]-2-methylguanidine;hydroiodide
CID 111640139
1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-[2-(diethylsulfamoyl)ethyl]-2-methylguanidine;hydroiodide
CID 111986700
1-[2-(3-chlorophenyl)ethyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111778760
1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-[4-(2-methoxyethoxy)butyl]-2-methylguanidine
CID 111640274

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The IUPAC name of 1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (CID 111988222) is 1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The canonical SMILES for 1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is C/N=C(\NCCC(F)(F)F)NCC1(c2cccc(Cl)c2)CC1.I.
What is the InChIKey of 1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The InChIKey is QBECEYVESCMLTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClF3N3.HI/c1-20-13(21-8-7-15(17,18)19)22-10-14(5-6-14)11-3-2-4-12(16)9-11;/h2-4,9H,5-8,10H2,1H3,(H2,20,21,22);1H.
What are the key properties of 1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide has a molecular weight of 461.70 g/mol, XLogP of 4.11, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(3-chlorophenyl)cyclopropyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is sourced from PubChem (CID 111988222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).