2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-[2-(trifluoromethoxy)phenyl]guanidine

C14H15F3N4O2 — CID 119955496

IUPAC2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-[2-(trifluoromethoxy)phenyl]guanidine
SMILESCc1noc(C)c1C/N=C(\N)Nc1ccccc1OC(F)(F)F
InChIInChI=1S/C14H15F3N4O2/c1-8-10(9(2)23-21-8)7-19-13(18)20-11-5-3-4-6-12(11)22-14(15,16)17/h3-6H,7H2,1-2H3,(H3,18,19,20)
InChIKeyQORXMGPNRQTYCP-UHFFFAOYSA-N
MW328.29 g/mol
LogP3.12
Rot. Bonds4

About 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-[2-(trifluoromethoxy)phenyl]guanidine

2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-[2-(trifluoromethoxy)phenyl]guanidine (PubChem CID 119955496) has the molecular formula C14H15F3N4O2 and a molecular weight of 328.29 g/mol. Its IUPAC name is 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-[2-(trifluoromethoxy)phenyl]guanidine.

Molecular Properties

Compound Name2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-[2-(trifluoromethoxy)phenyl]guanidine
PubChem CID119955496
Molecular FormulaC14H15F3N4O2
Molecular Weight328.29 g/mol
Exact Mass328.11
IUPAC Name2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-[2-(trifluoromethoxy)phenyl]guanidine
SMILESCc1noc(C)c1C/N=C(\N)Nc1ccccc1OC(F)(F)F
InChIInChI=1S/C14H15F3N4O2/c1-8-10(9(2)23-21-8)7-19-13(18)20-11-5-3-4-6-12(11)22-14(15,16)17/h3-6H,7H2,1-2H3,(H3,18,19,20)
InChIKeyQORXMGPNRQTYCP-UHFFFAOYSA-N
XLogP3.12
TPSA85.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.29
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-phenylguanidine
CID 78989909
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)guanidine
CID 119142365
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-(3-methoxyphenyl)guanidine
CID 119120487
3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-N-[2-(trifluoromethoxy)phenyl]benzamide
CID 46523131
1-(3,4-dimethoxyphenyl)-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 119120502
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-(4-methoxyphenyl)guanidine;hydroiodide
CID 119120488
2-(4-propan-2-yloxybutyl)-1-[2-(trifluoromethoxy)phenyl]guanidine
CID 110029210
2-[(2,5-dimethyloxolan-3-yl)methyl]-1-[2-(trifluoromethoxy)phenyl]guanidine
CID 122099258
2-(5,6,7,8-tetrahydroimidazo[1,2-a]pyridin-2-ylmethyl)-1-[2-(trifluoromethoxy)phenyl]guanidine
CID 119955498
2-[2-(1,3-thiazol-2-yl)propyl]-1-[2-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 110032796
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-propan-2-ylguanidine;hydroiodide
CID 119120494
2-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]-1-[2-(trifluoromethoxy)phenyl]guanidine;hydroiodide
CID 110028833

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-[2-(trifluoromethoxy)phenyl]guanidine?
The IUPAC name of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-[2-(trifluoromethoxy)phenyl]guanidine (CID 119955496) is 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-[2-(trifluoromethoxy)phenyl]guanidine.
What is the SMILES notation for 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-[2-(trifluoromethoxy)phenyl]guanidine?
The canonical SMILES for 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-[2-(trifluoromethoxy)phenyl]guanidine is Cc1noc(C)c1C/N=C(\N)Nc1ccccc1OC(F)(F)F.
What is the InChIKey of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-[2-(trifluoromethoxy)phenyl]guanidine?
The InChIKey is QORXMGPNRQTYCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N4O2/c1-8-10(9(2)23-21-8)7-19-13(18)20-11-5-3-4-6-12(11)22-14(15,16)17/h3-6H,7H2,1-2H3,(H3,18,19,20).
What are the key properties of 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-[2-(trifluoromethoxy)phenyl]guanidine?
2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-[2-(trifluoromethoxy)phenyl]guanidine has a molecular weight of 328.29 g/mol, XLogP of 3.12, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-1-[2-(trifluoromethoxy)phenyl]guanidine is sourced from PubChem (CID 119955496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).