1,3-bis[[3-(trifluoromethoxy)phenyl]methyl]imidazolidin-2-imine

C19H17F6N3O2 — CID 24752186

IUPAC1,3-bis[[3-(trifluoromethoxy)phenyl]methyl]imidazolidin-2-imine
SMILES[H]N=C1N(Cc2cccc(OC(F)(F)F)c2)CCN1Cc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C19H17F6N3O2/c20-18(21,22)29-15-5-1-3-13(9-15)11-27-7-8-28(17(27)26)12-14-4-2-6-16(10-14)30-19(23,24)25/h1-6,9-10,26H,7-8,11-12H2
InChIKeyZZRJVJWAODYESK-UHFFFAOYSA-N
MW433.35 g/mol
LogP4.74
Rot. Bonds6

About 1,3-bis[[3-(trifluoromethoxy)phenyl]methyl]imidazolidin-2-imine

1,3-bis[[3-(trifluoromethoxy)phenyl]methyl]imidazolidin-2-imine (PubChem CID 24752186) has the molecular formula C19H17F6N3O2 and a molecular weight of 433.35 g/mol. Its IUPAC name is 1,3-bis[[3-(trifluoromethoxy)phenyl]methyl]imidazolidin-2-imine.

Molecular Properties

Compound Name1,3-bis[[3-(trifluoromethoxy)phenyl]methyl]imidazolidin-2-imine
PubChem CID24752186
Molecular FormulaC19H17F6N3O2
Molecular Weight433.35 g/mol
Exact Mass433.12
IUPAC Name1,3-bis[[3-(trifluoromethoxy)phenyl]methyl]imidazolidin-2-imine
SMILES[H]N=C1N(Cc2cccc(OC(F)(F)F)c2)CCN1Cc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C19H17F6N3O2/c20-18(21,22)29-15-5-1-3-13(9-15)11-27-7-8-28(17(27)26)12-14-4-2-6-16(10-14)30-19(23,24)25/h1-6,9-10,26H,7-8,11-12H2
InChIKeyZZRJVJWAODYESK-UHFFFAOYSA-N
XLogP4.74
TPSA48.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.35
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis[[3-(trifluoromethoxy)phenyl]methyl]imidazolidin-2-imine?
The IUPAC name of 1,3-bis[[3-(trifluoromethoxy)phenyl]methyl]imidazolidin-2-imine (CID 24752186) is 1,3-bis[[3-(trifluoromethoxy)phenyl]methyl]imidazolidin-2-imine.
What is the SMILES notation for 1,3-bis[[3-(trifluoromethoxy)phenyl]methyl]imidazolidin-2-imine?
The canonical SMILES for 1,3-bis[[3-(trifluoromethoxy)phenyl]methyl]imidazolidin-2-imine is [H]N=C1N(Cc2cccc(OC(F)(F)F)c2)CCN1Cc1cccc(OC(F)(F)F)c1.
What is the InChIKey of 1,3-bis[[3-(trifluoromethoxy)phenyl]methyl]imidazolidin-2-imine?
The InChIKey is ZZRJVJWAODYESK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F6N3O2/c20-18(21,22)29-15-5-1-3-13(9-15)11-27-7-8-28(17(27)26)12-14-4-2-6-16(10-14)30-19(23,24)25/h1-6,9-10,26H,7-8,11-12H2.
What are the key properties of 1,3-bis[[3-(trifluoromethoxy)phenyl]methyl]imidazolidin-2-imine?
1,3-bis[[3-(trifluoromethoxy)phenyl]methyl]imidazolidin-2-imine has a molecular weight of 433.35 g/mol, XLogP of 4.74, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[[3-(trifluoromethoxy)phenyl]methyl]imidazolidin-2-imine is sourced from PubChem (CID 24752186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).