1-(4-methylphenyl)-2-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]guanidine

C21H24F3N3O — CID 111080873

IUPAC1-(4-methylphenyl)-2-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]guanidine
SMILESCc1ccc(N/C(N)=N/CC2(c3cccc(C(F)(F)F)c3)CCOCC2)cc1
InChIInChI=1S/C21H24F3N3O/c1-15-5-7-18(8-6-15)27-19(25)26-14-20(9-11-28-12-10-20)16-3-2-4-17(13-16)21(22,23)24/h2-8,13H,9-12,14H2,1H3,(H3,25,26,27)
InChIKeyMNQBCVQYVIPGEY-UHFFFAOYSA-N
MW391.44 g/mol
LogP4.49
Rot. Bonds4

About 1-(4-methylphenyl)-2-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]guanidine

1-(4-methylphenyl)-2-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]guanidine (PubChem CID 111080873) has the molecular formula C21H24F3N3O and a molecular weight of 391.44 g/mol. Its IUPAC name is 1-(4-methylphenyl)-2-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]guanidine.

Molecular Properties

Compound Name1-(4-methylphenyl)-2-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]guanidine
PubChem CID111080873
Molecular FormulaC21H24F3N3O
Molecular Weight391.44 g/mol
Exact Mass391.19
IUPAC Name1-(4-methylphenyl)-2-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]guanidine
SMILESCc1ccc(N/C(N)=N/CC2(c3cccc(C(F)(F)F)c3)CCOCC2)cc1
InChIInChI=1S/C21H24F3N3O/c1-15-5-7-18(8-6-15)27-19(25)26-14-20(9-11-28-12-10-20)16-3-2-4-17(13-16)21(22,23)24/h2-8,13H,9-12,14H2,1H3,(H3,25,26,27)
InChIKeyMNQBCVQYVIPGEY-UHFFFAOYSA-N
XLogP4.49
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.44
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

1-(4-propan-2-yloxyphenyl)-2-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]guanidine
CID 111080899
1-tert-butyl-2-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]guanidine;hydroiodide
CID 111080864
1-[2-(4-methoxyphenyl)ethyl]-2-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]guanidine
CID 110926667
2-[[1-(3-chlorophenyl)cyclopropyl]methyl]-1-(4-methylphenyl)guanidine;hydroiodide
CID 111818335
N'-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]morpholine-4-carboximidamide;hydroiodide
CID 111080854
1-ethyl-3-propyl-2-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]guanidine;hydroiodide
CID 111227250
1-ethyl-3-prop-2-enyl-2-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]guanidine;hydroiodide
CID 110980027
1-(4-methylphenyl)-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111026700
1-pyridin-2-yl-2-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine;hydroiodide
CID 119148354
2-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-1-[4-(trifluoromethoxy)phenyl]guanidine
CID 111081304
2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111080972
2-[(4-phenyloxan-4-yl)methyl]-1-(4-propan-2-yloxyphenyl)guanidine
CID 111068034

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-2-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]guanidine?
The IUPAC name of 1-(4-methylphenyl)-2-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]guanidine (CID 111080873) is 1-(4-methylphenyl)-2-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]guanidine.
What is the SMILES notation for 1-(4-methylphenyl)-2-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]guanidine?
The canonical SMILES for 1-(4-methylphenyl)-2-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]guanidine is Cc1ccc(N/C(N)=N/CC2(c3cccc(C(F)(F)F)c3)CCOCC2)cc1.
What is the InChIKey of 1-(4-methylphenyl)-2-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]guanidine?
The InChIKey is MNQBCVQYVIPGEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N3O/c1-15-5-7-18(8-6-15)27-19(25)26-14-20(9-11-28-12-10-20)16-3-2-4-17(13-16)21(22,23)24/h2-8,13H,9-12,14H2,1H3,(H3,25,26,27).
What are the key properties of 1-(4-methylphenyl)-2-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]guanidine?
1-(4-methylphenyl)-2-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]guanidine has a molecular weight of 391.44 g/mol, XLogP of 4.49, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-2-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]guanidine is sourced from PubChem (CID 111080873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).