2-(3-ethylphenyl)-1-methyl-1-[3-(trifluoromethoxy)phenyl]guanidine

C17H18F3N3O — CID 19367342

IUPAC2-(3-ethylphenyl)-1-methyl-1-[3-(trifluoromethoxy)phenyl]guanidine
SMILESCCc1cccc(/N=C(\N)N(C)c2cccc(OC(F)(F)F)c2)c1
InChIInChI=1S/C17H18F3N3O/c1-3-12-6-4-7-13(10-12)22-16(21)23(2)14-8-5-9-15(11-14)24-17(18,19)20/h4-11H,3H2,1-2H3,(H2,21,22)
InChIKeyIGTLLZWCLAUGIU-UHFFFAOYSA-N
MW337.35 g/mol
LogP4.23
Rot. Bonds4

About 2-(3-ethylphenyl)-1-methyl-1-[3-(trifluoromethoxy)phenyl]guanidine

2-(3-ethylphenyl)-1-methyl-1-[3-(trifluoromethoxy)phenyl]guanidine (PubChem CID 19367342) has the molecular formula C17H18F3N3O and a molecular weight of 337.35 g/mol. Its IUPAC name is 2-(3-ethylphenyl)-1-methyl-1-[3-(trifluoromethoxy)phenyl]guanidine.

Molecular Properties

Compound Name2-(3-ethylphenyl)-1-methyl-1-[3-(trifluoromethoxy)phenyl]guanidine
PubChem CID19367342
Molecular FormulaC17H18F3N3O
Molecular Weight337.35 g/mol
Exact Mass337.14
IUPAC Name2-(3-ethylphenyl)-1-methyl-1-[3-(trifluoromethoxy)phenyl]guanidine
SMILESCCc1cccc(/N=C(\N)N(C)c2cccc(OC(F)(F)F)c2)c1
InChIInChI=1S/C17H18F3N3O/c1-3-12-6-4-7-13(10-12)22-16(21)23(2)14-8-5-9-15(11-14)24-17(18,19)20/h4-11H,3H2,1-2H3,(H2,21,22)
InChIKeyIGTLLZWCLAUGIU-UHFFFAOYSA-N
XLogP4.23
TPSA50.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.35
LogP ≤ 54.23
H-Bond Donors ≤ 51
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-ethylphenyl)-1-methyl-1-[3-(trifluoromethoxy)phenyl]guanidine?
The IUPAC name of 2-(3-ethylphenyl)-1-methyl-1-[3-(trifluoromethoxy)phenyl]guanidine (CID 19367342) is 2-(3-ethylphenyl)-1-methyl-1-[3-(trifluoromethoxy)phenyl]guanidine.
What is the SMILES notation for 2-(3-ethylphenyl)-1-methyl-1-[3-(trifluoromethoxy)phenyl]guanidine?
The canonical SMILES for 2-(3-ethylphenyl)-1-methyl-1-[3-(trifluoromethoxy)phenyl]guanidine is CCc1cccc(/N=C(\N)N(C)c2cccc(OC(F)(F)F)c2)c1.
What is the InChIKey of 2-(3-ethylphenyl)-1-methyl-1-[3-(trifluoromethoxy)phenyl]guanidine?
The InChIKey is IGTLLZWCLAUGIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3N3O/c1-3-12-6-4-7-13(10-12)22-16(21)23(2)14-8-5-9-15(11-14)24-17(18,19)20/h4-11H,3H2,1-2H3,(H2,21,22).
What are the key properties of 2-(3-ethylphenyl)-1-methyl-1-[3-(trifluoromethoxy)phenyl]guanidine?
2-(3-ethylphenyl)-1-methyl-1-[3-(trifluoromethoxy)phenyl]guanidine has a molecular weight of 337.35 g/mol, XLogP of 4.23, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethylphenyl)-1-methyl-1-[3-(trifluoromethoxy)phenyl]guanidine is sourced from PubChem (CID 19367342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).