1-(3-ethylphenyl)-1,3-dimethyl-3-[3-(trifluoromethoxy)phenyl]guanidine

C18H20F3N3O — CID 18751679

IUPAC1-(3-ethylphenyl)-1,3-dimethyl-3-[3-(trifluoromethoxy)phenyl]guanidine
SMILES[H]/N=C(\N(C)c1cccc(CC)c1)N(C)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C18H20F3N3O/c1-4-13-7-5-8-14(11-13)23(2)17(22)24(3)15-9-6-10-16(12-15)25-18(19,20)21/h5-12,22H,4H2,1-3H3/b22-17+
InChIKeyCJYSAYBFUDNRSD-OQKWZONESA-N
MW351.37 g/mol
LogP4.65
Rot. Bonds4

About 1-(3-ethylphenyl)-1,3-dimethyl-3-[3-(trifluoromethoxy)phenyl]guanidine

1-(3-ethylphenyl)-1,3-dimethyl-3-[3-(trifluoromethoxy)phenyl]guanidine (PubChem CID 18751679) has the molecular formula C18H20F3N3O and a molecular weight of 351.37 g/mol. Its IUPAC name is 1-(3-ethylphenyl)-1,3-dimethyl-3-[3-(trifluoromethoxy)phenyl]guanidine.

Molecular Properties

Compound Name1-(3-ethylphenyl)-1,3-dimethyl-3-[3-(trifluoromethoxy)phenyl]guanidine
PubChem CID18751679
Molecular FormulaC18H20F3N3O
Molecular Weight351.37 g/mol
Exact Mass351.16
IUPAC Name1-(3-ethylphenyl)-1,3-dimethyl-3-[3-(trifluoromethoxy)phenyl]guanidine
SMILES[H]/N=C(\N(C)c1cccc(CC)c1)N(C)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C18H20F3N3O/c1-4-13-7-5-8-14(11-13)23(2)17(22)24(3)15-9-6-10-16(12-15)25-18(19,20)21/h5-12,22H,4H2,1-3H3/b22-17+
InChIKeyCJYSAYBFUDNRSD-OQKWZONESA-N
XLogP4.65
TPSA39.56 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.37
LogP ≤ 54.65
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 1-(3-ethylphenyl)-1,3-dimethyl-3-[3-(trifluoromethoxy)phenyl]guanidine?
The IUPAC name of 1-(3-ethylphenyl)-1,3-dimethyl-3-[3-(trifluoromethoxy)phenyl]guanidine (CID 18751679) is 1-(3-ethylphenyl)-1,3-dimethyl-3-[3-(trifluoromethoxy)phenyl]guanidine.
What is the SMILES notation for 1-(3-ethylphenyl)-1,3-dimethyl-3-[3-(trifluoromethoxy)phenyl]guanidine?
The canonical SMILES for 1-(3-ethylphenyl)-1,3-dimethyl-3-[3-(trifluoromethoxy)phenyl]guanidine is [H]/N=C(\N(C)c1cccc(CC)c1)N(C)c1cccc(OC(F)(F)F)c1.
What is the InChIKey of 1-(3-ethylphenyl)-1,3-dimethyl-3-[3-(trifluoromethoxy)phenyl]guanidine?
The InChIKey is CJYSAYBFUDNRSD-OQKWZONESA-N. The full InChI is InChI=1S/C18H20F3N3O/c1-4-13-7-5-8-14(11-13)23(2)17(22)24(3)15-9-6-10-16(12-15)25-18(19,20)21/h5-12,22H,4H2,1-3H3/b22-17+.
What are the key properties of 1-(3-ethylphenyl)-1,3-dimethyl-3-[3-(trifluoromethoxy)phenyl]guanidine?
1-(3-ethylphenyl)-1,3-dimethyl-3-[3-(trifluoromethoxy)phenyl]guanidine has a molecular weight of 351.37 g/mol, XLogP of 4.65, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethylphenyl)-1,3-dimethyl-3-[3-(trifluoromethoxy)phenyl]guanidine is sourced from PubChem (CID 18751679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).