1-tert-butyl-2-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine;hydroiodide

C15H19F3IN3 — CID 111800423

IUPAC1-tert-butyl-2-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine;hydroiodide
SMILESCC(C)(C)N/C(N)=N/CC#Cc1cccc(C(F)(F)F)c1.I
InChIInChI=1S/C15H18F3N3.HI/c1-14(2,3)21-13(19)20-9-5-7-11-6-4-8-12(10-11)15(16,17)18;/h4,6,8,10H,9H2,1-3H3,(H3,19,20,21);1H
InChIKeyLCWFGQDHOCIDRW-UHFFFAOYSA-N
MW425.24 g/mol
LogP3.38
Rot. Bonds1

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

1-tert-butyl-2-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine;hydroiodide (PubChem CID 111800423) has the molecular formula C15H19F3IN3 and a molecular weight of 425.24 g/mol. Its IUPAC name is 1-tert-butyl-2-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-tert-butyl-2-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine;hydroiodide
PubChem CID111800423
Molecular FormulaC15H19F3IN3
Molecular Weight425.24 g/mol
Exact Mass425.06
IUPAC Name1-tert-butyl-2-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine;hydroiodide
SMILESCC(C)(C)N/C(N)=N/CC#Cc1cccc(C(F)(F)F)c1.I
InChIInChI=1S/C15H18F3N3.HI/c1-14(2,3)21-13(19)20-9-5-7-11-6-4-8-12(10-11)15(16,17)18;/h4,6,8,10H,9H2,1-3H3,(H3,19,20,21);1H
InChIKeyLCWFGQDHOCIDRW-UHFFFAOYSA-N
XLogP3.38
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.24
LogP ≤ 53.38
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

1-tert-butyl-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 62363272
2-(2-methylpropyl)-1-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine
CID 111800368
4-methyl-N'-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]piperidine-1-carboximidamide;hydroiodide
CID 111465931
tert-butyl 4-[N'-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]carbamimidoyl]piperazine-1-carboxylate;hydroiodide
CID 111800383
4-acetyl-N-ethyl-N'-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]piperazine-1-carboximidamide;hydroiodide
CID 111547072
1-(3,5-dimethylphenyl)-2-[3-[4-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine;hydroiodide
CID 111823168
1-cyclopentyl-3-ethyl-2-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine
CID 111754927
1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine
CID 109416848
1-tert-butyl-2-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]guanidine;hydroiodide
CID 111080864
1-(3,4-dihydro-2H-chromen-4-yl)-3-ethyl-2-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine;hydroiodide
CID 111980740
1-(2-methylphenyl)-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea
CID 90553780
4-[3-(trifluoromethyl)phenyl]but-3-ynoic acid
CID 57429633

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-2-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine;hydroiodide?
The IUPAC name of 1-tert-butyl-2-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine;hydroiodide (CID 111800423) is 1-tert-butyl-2-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine;hydroiodide.
What is the SMILES notation for 1-tert-butyl-2-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine;hydroiodide?
The canonical SMILES for 1-tert-butyl-2-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine;hydroiodide is CC(C)(C)N/C(N)=N/CC#Cc1cccc(C(F)(F)F)c1.I.
What is the InChIKey of 1-tert-butyl-2-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine;hydroiodide?
The InChIKey is LCWFGQDHOCIDRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18F3N3.HI/c1-14(2,3)21-13(19)20-9-5-7-11-6-4-8-12(10-11)15(16,17)18;/h4,6,8,10H,9H2,1-3H3,(H3,19,20,21);1H.
What are the key properties of 1-tert-butyl-2-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine;hydroiodide?
1-tert-butyl-2-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine;hydroiodide has a molecular weight of 425.24 g/mol, XLogP of 3.38, 1 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-2-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]guanidine;hydroiodide is sourced from PubChem (CID 111800423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).