2-(3-methoxyphenyl)-1-[3-(trifluoromethyl)phenyl]guanidine

C15H14F3N3O — CID 18751793

IUPAC2-(3-methoxyphenyl)-1-[3-(trifluoromethyl)phenyl]guanidine
SMILESCOc1cccc(/N=C(\N)Nc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C15H14F3N3O/c1-22-13-7-3-6-12(9-13)21-14(19)20-11-5-2-4-10(8-11)15(16,17)18/h2-9H,1H3,(H3,19,20,21)
InChIKeyWKBIFSJHCPHCBY-UHFFFAOYSA-N
MW309.29 g/mol
LogP3.77
Rot. Bonds3

About 2-(3-methoxyphenyl)-1-[3-(trifluoromethyl)phenyl]guanidine

2-(3-methoxyphenyl)-1-[3-(trifluoromethyl)phenyl]guanidine (PubChem CID 18751793) has the molecular formula C15H14F3N3O and a molecular weight of 309.29 g/mol. Its IUPAC name is 2-(3-methoxyphenyl)-1-[3-(trifluoromethyl)phenyl]guanidine.

Molecular Properties

Compound Name2-(3-methoxyphenyl)-1-[3-(trifluoromethyl)phenyl]guanidine
PubChem CID18751793
Molecular FormulaC15H14F3N3O
Molecular Weight309.29 g/mol
Exact Mass309.11
IUPAC Name2-(3-methoxyphenyl)-1-[3-(trifluoromethyl)phenyl]guanidine
SMILESCOc1cccc(/N=C(\N)Nc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C15H14F3N3O/c1-22-13-7-3-6-12(9-13)21-14(19)20-11-5-2-4-10(8-11)15(16,17)18/h2-9H,1H3,(H3,19,20,21)
InChIKeyWKBIFSJHCPHCBY-UHFFFAOYSA-N
XLogP3.77
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.29
LogP ≤ 53.77
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 2-(3-methoxyphenyl)-1-[3-(trifluoromethyl)phenyl]guanidine?
The IUPAC name of 2-(3-methoxyphenyl)-1-[3-(trifluoromethyl)phenyl]guanidine (CID 18751793) is 2-(3-methoxyphenyl)-1-[3-(trifluoromethyl)phenyl]guanidine.
What is the SMILES notation for 2-(3-methoxyphenyl)-1-[3-(trifluoromethyl)phenyl]guanidine?
The canonical SMILES for 2-(3-methoxyphenyl)-1-[3-(trifluoromethyl)phenyl]guanidine is COc1cccc(/N=C(\N)Nc2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of 2-(3-methoxyphenyl)-1-[3-(trifluoromethyl)phenyl]guanidine?
The InChIKey is WKBIFSJHCPHCBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3N3O/c1-22-13-7-3-6-12(9-13)21-14(19)20-11-5-2-4-10(8-11)15(16,17)18/h2-9H,1H3,(H3,19,20,21).
What are the key properties of 2-(3-methoxyphenyl)-1-[3-(trifluoromethyl)phenyl]guanidine?
2-(3-methoxyphenyl)-1-[3-(trifluoromethyl)phenyl]guanidine has a molecular weight of 309.29 g/mol, XLogP of 3.77, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxyphenyl)-1-[3-(trifluoromethyl)phenyl]guanidine is sourced from PubChem (CID 18751793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).