2-methyl-1-(1,2-oxazol-3-ylmethyl)-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide

C14H16F3IN4O — CID 111965358

IUPAC2-methyl-1-(1,2-oxazol-3-ylmethyl)-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(C(F)(F)F)cc1)NCc1ccon1.I
InChIInChI=1S/C14H15F3N4O.HI/c1-18-13(20-9-12-6-7-22-21-12)19-8-10-2-4-11(5-3-10)14(15,16)17;/h2-7H,8-9H2,1H3,(H2,18,19,20);1H
InChIKeyFVBJUBIUXNSCIG-UHFFFAOYSA-N
MW440.21 g/mol
LogP3.18
Rot. Bonds4

About 2-methyl-1-(1,2-oxazol-3-ylmethyl)-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide

2-methyl-1-(1,2-oxazol-3-ylmethyl)-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111965358) has the molecular formula C14H16F3IN4O and a molecular weight of 440.21 g/mol. Its IUPAC name is 2-methyl-1-(1,2-oxazol-3-ylmethyl)-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-(1,2-oxazol-3-ylmethyl)-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111965358
Molecular FormulaC14H16F3IN4O
Molecular Weight440.21 g/mol
Exact Mass440.03
IUPAC Name2-methyl-1-(1,2-oxazol-3-ylmethyl)-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(C(F)(F)F)cc1)NCc1ccon1.I
InChIInChI=1S/C14H15F3N4O.HI/c1-18-13(20-9-12-6-7-22-21-12)19-8-10-2-4-11(5-3-10)14(15,16)17;/h2-7H,8-9H2,1H3,(H2,18,19,20);1H
InChIKeyFVBJUBIUXNSCIG-UHFFFAOYSA-N
XLogP3.18
TPSA62.45 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.21
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

2-methyl-1-[(4-methylphenyl)methyl]-3-(1,2-oxazol-3-ylmethyl)guanidine;hydroiodide
CID 111964580
1-benzyl-2-methyl-3-(1,2-oxazol-3-ylmethyl)guanidine;hydroiodide
CID 111963898
1-[(4-methoxyphenyl)methyl]-2-methyl-3-(1,2-oxazol-3-ylmethyl)guanidine;hydroiodide
CID 111964344
1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-(1,2-oxazol-3-ylmethyl)guanidine;hydroiodide
CID 111964524
2-methyl-1-(1,2-oxazol-3-ylmethyl)-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111965306
2-methyl-1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111420952
1,2-dimethyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 110913448
2-methyl-1-prop-2-ynyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111419988
2-methyl-1-[(5-methylthiophen-2-yl)methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111420879
1-amino-2-methyl-3-(1,2-oxazol-3-ylmethyl)guanidine
CID 116510992
1-butyl-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111149657
2-methyl-1-pentyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111128476

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(1,2-oxazol-3-ylmethyl)-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-(1,2-oxazol-3-ylmethyl)-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide (CID 111965358) is 2-methyl-1-(1,2-oxazol-3-ylmethyl)-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-(1,2-oxazol-3-ylmethyl)-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-(1,2-oxazol-3-ylmethyl)-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide is C/N=C(/NCc1ccc(C(F)(F)F)cc1)NCc1ccon1.I.
What is the InChIKey of 2-methyl-1-(1,2-oxazol-3-ylmethyl)-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is FVBJUBIUXNSCIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N4O.HI/c1-18-13(20-9-12-6-7-22-21-12)19-8-10-2-4-11(5-3-10)14(15,16)17;/h2-7H,8-9H2,1H3,(H2,18,19,20);1H.
What are the key properties of 2-methyl-1-(1,2-oxazol-3-ylmethyl)-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
2-methyl-1-(1,2-oxazol-3-ylmethyl)-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 440.21 g/mol, XLogP of 3.18, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(1,2-oxazol-3-ylmethyl)-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111965358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).