2-methyl-1-(2-methylcyclopropyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine;hydroiodide

C16H19F3IN3 — CID 111867119

IUPAC2-methyl-1-(2-methylcyclopropyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine;hydroiodide
SMILESC/N=C(\NCC#Cc1cccc(C(F)(F)F)c1)NC1CC1C.I
InChIInChI=1S/C16H18F3N3.HI/c1-11-9-14(11)22-15(20-2)21-8-4-6-12-5-3-7-13(10-12)16(17,18)19;/h3,5,7,10-11,14H,8-9H2,1-2H3,(H2,20,21,22);1H
InChIKeyGWYTWPCMKLUZLW-UHFFFAOYSA-N
MW437.25 g/mol
LogP3.25
Rot. Bonds2

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

2-methyl-1-(2-methylcyclopropyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine;hydroiodide (PubChem CID 111867119) has the molecular formula C16H19F3IN3 and a molecular weight of 437.25 g/mol. Its IUPAC name is 2-methyl-1-(2-methylcyclopropyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-(2-methylcyclopropyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine;hydroiodide
PubChem CID111867119
Molecular FormulaC16H19F3IN3
Molecular Weight437.25 g/mol
Exact Mass437.06
IUPAC Name2-methyl-1-(2-methylcyclopropyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine;hydroiodide
SMILESC/N=C(\NCC#Cc1cccc(C(F)(F)F)c1)NC1CC1C.I
InChIInChI=1S/C16H18F3N3.HI/c1-11-9-14(11)22-15(20-2)21-8-4-6-12-5-3-7-13(10-12)16(17,18)19;/h3,5,7,10-11,14H,8-9H2,1-2H3,(H2,20,21,22);1H
InChIKeyGWYTWPCMKLUZLW-UHFFFAOYSA-N
XLogP3.25
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.25
LogP ≤ 53.25
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': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1-(thian-3-yl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine
CID 111997783
2-methyl-1-(1-propylpiperidin-4-yl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine;hydroiodide
CID 111754938
2-methyl-1-(5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine;hydroiodide
CID 111994568
2-methyl-1-(3-methylbutyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine
CID 111548151
1-(1-benzylpiperidin-4-yl)-2-methyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine
CID 111548785
2-methyl-1-(1-phenylethyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine;hydroiodide
CID 111545650
1-(2-ethyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-2-methyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine;hydroiodide
CID 111994596
N',4-dimethyl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]piperidine-1-carboximidamide
CID 111980027
2-methyl-1-[(1-methylpyrrol-3-yl)methyl]-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine
CID 111990519
1-[5-(diethylamino)pentan-2-yl]-2-methyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine
CID 111754931
1-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-methyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine
CID 111987751
N-methyl-3-[2-[[N'-methyl-N-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]carbamimidoyl]amino]ethyl]benzamide
CID 111987311

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-methylcyclopropyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-(2-methylcyclopropyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine;hydroiodide (CID 111867119) is 2-methyl-1-(2-methylcyclopropyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-(2-methylcyclopropyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-(2-methylcyclopropyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine;hydroiodide is C/N=C(\NCC#Cc1cccc(C(F)(F)F)c1)NC1CC1C.I.
What is the InChIKey of 2-methyl-1-(2-methylcyclopropyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine;hydroiodide?
The InChIKey is GWYTWPCMKLUZLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3N3.HI/c1-11-9-14(11)22-15(20-2)21-8-4-6-12-5-3-7-13(10-12)16(17,18)19;/h3,5,7,10-11,14H,8-9H2,1-2H3,(H2,20,21,22);1H.
What are the key properties of 2-methyl-1-(2-methylcyclopropyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine;hydroiodide?
2-methyl-1-(2-methylcyclopropyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine;hydroiodide has a molecular weight of 437.25 g/mol, XLogP of 3.25, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-methylcyclopropyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine;hydroiodide is sourced from PubChem (CID 111867119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).