1-acenaphthylen-5-yl-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine

C21H16F3N3O — CID 173153265

IUPAC1-acenaphthylen-5-yl-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
SMILESN/C(=N\Cc1ccc(OC(F)(F)F)cc1)Nc1ccc2c3c(cccc13)C=C2
InChIInChI=1S/C21H16F3N3O/c22-21(23,24)28-16-9-4-13(5-10-16)12-26-20(25)27-18-11-8-15-7-6-14-2-1-3-17(18)19(14)15/h1-11H,12H2,(H3,25,26,27)
InChIKeyTTWOKDMDOCKIKY-UHFFFAOYSA-N
MW383.37 g/mol
LogP5.15
Rot. Bonds4

About 1-acenaphthylen-5-yl-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine

1-acenaphthylen-5-yl-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine (PubChem CID 173153265) has the molecular formula C21H16F3N3O and a molecular weight of 383.37 g/mol. Its IUPAC name is 1-acenaphthylen-5-yl-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-acenaphthylen-5-yl-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
PubChem CID173153265
Molecular FormulaC21H16F3N3O
Molecular Weight383.37 g/mol
Exact Mass383.12
IUPAC Name1-acenaphthylen-5-yl-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine
SMILESN/C(=N\Cc1ccc(OC(F)(F)F)cc1)Nc1ccc2c3c(cccc13)C=C2
InChIInChI=1S/C21H16F3N3O/c22-21(23,24)28-16-9-4-13(5-10-16)12-26-20(25)27-18-11-8-15-7-6-14-2-1-3-17(18)19(14)15/h1-11H,12H2,(H3,25,26,27)
InChIKeyTTWOKDMDOCKIKY-UHFFFAOYSA-N
XLogP5.15
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.37
LogP ≤ 55.15
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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Frequently Asked Questions

What is the IUPAC name of 1-acenaphthylen-5-yl-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine?
The IUPAC name of 1-acenaphthylen-5-yl-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine (CID 173153265) is 1-acenaphthylen-5-yl-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine.
What is the SMILES notation for 1-acenaphthylen-5-yl-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine?
The canonical SMILES for 1-acenaphthylen-5-yl-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine is N/C(=N\Cc1ccc(OC(F)(F)F)cc1)Nc1ccc2c3c(cccc13)C=C2.
What is the InChIKey of 1-acenaphthylen-5-yl-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine?
The InChIKey is TTWOKDMDOCKIKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N3O/c22-21(23,24)28-16-9-4-13(5-10-16)12-26-20(25)27-18-11-8-15-7-6-14-2-1-3-17(18)19(14)15/h1-11H,12H2,(H3,25,26,27).
What are the key properties of 1-acenaphthylen-5-yl-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine?
1-acenaphthylen-5-yl-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine has a molecular weight of 383.37 g/mol, XLogP of 5.15, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acenaphthylen-5-yl-2-[[4-(trifluoromethoxy)phenyl]methyl]guanidine is sourced from PubChem (CID 173153265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).