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

C16H21F3IN3 — CID 110982456

IUPAC2-methyl-1-prop-2-enyl-3-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]guanidine;hydroiodide
SMILESC=CCN/C(=N\C)NCC1(c2cccc(C(F)(F)F)c2)CC1.I
InChIInChI=1S/C16H20F3N3.HI/c1-3-9-21-14(20-2)22-11-15(7-8-15)12-5-4-6-13(10-12)16(17,18)19;/h3-6,10H,1,7-9,11H2,2H3,(H2,20,21,22);1H
InChIKeyNLLNMXGVMSUBEE-UHFFFAOYSA-N
MW439.26 g/mol
LogP3.71
Rot. Bonds5

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

2-methyl-1-prop-2-enyl-3-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]guanidine;hydroiodide (PubChem CID 110982456) has the molecular formula C16H21F3IN3 and a molecular weight of 439.26 g/mol. Its IUPAC name is 2-methyl-1-prop-2-enyl-3-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-prop-2-enyl-3-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]guanidine;hydroiodide
PubChem CID110982456
Molecular FormulaC16H21F3IN3
Molecular Weight439.26 g/mol
Exact Mass439.07
IUPAC Name2-methyl-1-prop-2-enyl-3-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]guanidine;hydroiodide
SMILESC=CCN/C(=N\C)NCC1(c2cccc(C(F)(F)F)c2)CC1.I
InChIInChI=1S/C16H20F3N3.HI/c1-3-9-21-14(20-2)22-11-15(7-8-15)12-5-4-6-13(10-12)16(17,18)19;/h3-6,10H,1,7-9,11H2,2H3,(H2,20,21,22);1H
InChIKeyNLLNMXGVMSUBEE-UHFFFAOYSA-N
XLogP3.71
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.26
LogP ≤ 53.71
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;hydroiodide
CID 111495065
2-methyl-1-prop-2-enyl-3-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine
CID 111495066
2-methyl-1-propyl-3-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]guanidine
CID 111225219
2-methyl-1-[(1-phenylcyclobutyl)methyl]-3-prop-2-enylguanidine
CID 110982833
2-methyl-1-[(1-phenylcyclopentyl)methyl]-3-prop-2-enylguanidine
CID 110982827
1-benzyl-2-methyl-3-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]guanidine;hydroiodide
CID 110952419
1-(4-ethoxybutyl)-2-methyl-3-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]guanidine
CID 111946315
2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]guanidine;hydroiodide
CID 111525171
N,N-dimethyl-4-[[[N'-methyl-N-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111875242
2-methyl-1-(oxolan-2-ylmethyl)-3-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]guanidine
CID 111138889
1-ethyl-3-prop-2-enyl-2-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]guanidine;hydroiodide
CID 110980027
2-methyl-1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]guanidine;hydroiodide
CID 111934836

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-prop-2-enyl-3-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-prop-2-enyl-3-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]guanidine;hydroiodide (CID 110982456) is 2-methyl-1-prop-2-enyl-3-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-prop-2-enyl-3-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-prop-2-enyl-3-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]guanidine;hydroiodide is C=CCN/C(=N\C)NCC1(c2cccc(C(F)(F)F)c2)CC1.I.
What is the InChIKey of 2-methyl-1-prop-2-enyl-3-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]guanidine;hydroiodide?
The InChIKey is NLLNMXGVMSUBEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F3N3.HI/c1-3-9-21-14(20-2)22-11-15(7-8-15)12-5-4-6-13(10-12)16(17,18)19;/h3-6,10H,1,7-9,11H2,2H3,(H2,20,21,22);1H.
What are the key properties of 2-methyl-1-prop-2-enyl-3-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]guanidine;hydroiodide?
2-methyl-1-prop-2-enyl-3-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]guanidine;hydroiodide has a molecular weight of 439.26 g/mol, XLogP of 3.71, 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]cyclopropyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 110982456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).