2-(2-methylprop-2-enyl)-1-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide

C14H19F3IN3 — CID 111027401

IUPAC2-(2-methylprop-2-enyl)-1-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
SMILESC=C(C)C/N=C(\N)NCCc1ccc(C(F)(F)F)cc1.I
InChIInChI=1S/C14H18F3N3.HI/c1-10(2)9-20-13(18)19-8-7-11-3-5-12(6-4-11)14(15,16)17;/h3-6H,1,7-9H2,2H3,(H3,18,19,20);1H
InChIKeyNMUPNBHFVUKHRP-UHFFFAOYSA-N
MW413.23 g/mol
LogP3.35
Rot. Bonds5

About 2-(2-methylprop-2-enyl)-1-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide

2-(2-methylprop-2-enyl)-1-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide (PubChem CID 111027401) has the molecular formula C14H19F3IN3 and a molecular weight of 413.23 g/mol. Its IUPAC name is 2-(2-methylprop-2-enyl)-1-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-(2-methylprop-2-enyl)-1-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
PubChem CID111027401
Molecular FormulaC14H19F3IN3
Molecular Weight413.23 g/mol
Exact Mass413.06
IUPAC Name2-(2-methylprop-2-enyl)-1-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
SMILESC=C(C)C/N=C(\N)NCCc1ccc(C(F)(F)F)cc1.I
InChIInChI=1S/C14H18F3N3.HI/c1-10(2)9-20-13(18)19-8-7-11-3-5-12(6-4-11)14(15,16)17;/h3-6H,1,7-9H2,2H3,(H3,18,19,20);1H
InChIKeyNMUPNBHFVUKHRP-UHFFFAOYSA-N
XLogP3.35
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.23
LogP ≤ 53.35
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

1-[2-(4-fluorophenyl)ethyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide
CID 111025566
1-[2-(4-methylphenyl)ethyl]-2-(2-methylprop-2-enyl)guanidine
CID 111601681
1-[2-[4-(dimethylamino)phenyl]ethyl]-2-(2-methylprop-2-enyl)guanidine
CID 111089175
2-(2-methylprop-2-enyl)-1-[2-(4-sulfamoylphenyl)ethyl]guanidine
CID 111024321
1-[3-(4-chlorophenyl)propyl]-2-(2-methylprop-2-enyl)guanidine
CID 111094494
2-(2-methylprop-2-enyl)-1-[3-(4-propan-2-ylphenyl)propyl]guanidine;hydroiodide
CID 111549439
1-[2-(2,6-difluorophenyl)ethyl]-2-(2-methylprop-2-enyl)guanidine;hydroiodide
CID 111060744
2-(2-methylprop-2-enyl)-1-[4-(4-nitrophenyl)butyl]guanidine;hydroiodide
CID 111806011
2-(2-methylprop-2-enyl)-1-[[1-methyl-2-[4-(trifluoromethyl)phenyl]piperidin-3-yl]methyl]guanidine;hydroiodide
CID 111815115
(2E,4E)-5-chloro-N-[2-[4-(trifluoromethyl)phenyl]ethyl]hexa-2,4-dien-2-amine
CID 162555763
2-(3-morpholin-4-ylpropyl)-1-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
CID 111027382
N-methyl-3-[2-[[N'-(2-methylprop-2-enyl)carbamimidoyl]amino]ethyl]benzamide
CID 111634033

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylprop-2-enyl)-1-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide?
The IUPAC name of 2-(2-methylprop-2-enyl)-1-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide (CID 111027401) is 2-(2-methylprop-2-enyl)-1-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide.
What is the SMILES notation for 2-(2-methylprop-2-enyl)-1-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide?
The canonical SMILES for 2-(2-methylprop-2-enyl)-1-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide is C=C(C)C/N=C(\N)NCCc1ccc(C(F)(F)F)cc1.I.
What is the InChIKey of 2-(2-methylprop-2-enyl)-1-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide?
The InChIKey is NMUPNBHFVUKHRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N3.HI/c1-10(2)9-20-13(18)19-8-7-11-3-5-12(6-4-11)14(15,16)17;/h3-6H,1,7-9H2,2H3,(H3,18,19,20);1H.
What are the key properties of 2-(2-methylprop-2-enyl)-1-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide?
2-(2-methylprop-2-enyl)-1-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide has a molecular weight of 413.23 g/mol, XLogP of 3.35, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylprop-2-enyl)-1-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111027401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).