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

C19H17F6N3 — CID 24752054

IUPAC1,3-bis[[3-(trifluoromethyl)phenyl]methyl]imidazolidin-2-imine
SMILES[H]N=C1N(Cc2cccc(C(F)(F)F)c2)CCN1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H17F6N3/c20-18(21,22)15-5-1-3-13(9-15)11-27-7-8-28(17(27)26)12-14-4-2-6-16(10-14)19(23,24)25/h1-6,9-10,26H,7-8,11-12H2
InChIKeyHECWCCDAALWQLG-UHFFFAOYSA-N
MW401.35 g/mol
LogP4.98
Rot. Bonds4

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

1,3-bis[[3-(trifluoromethyl)phenyl]methyl]imidazolidin-2-imine (PubChem CID 24752054) has the molecular formula C19H17F6N3 and a molecular weight of 401.35 g/mol. Its IUPAC name is 1,3-bis[[3-(trifluoromethyl)phenyl]methyl]imidazolidin-2-imine.

Molecular Properties

Compound Name1,3-bis[[3-(trifluoromethyl)phenyl]methyl]imidazolidin-2-imine
PubChem CID24752054
Molecular FormulaC19H17F6N3
Molecular Weight401.35 g/mol
Exact Mass401.13
IUPAC Name1,3-bis[[3-(trifluoromethyl)phenyl]methyl]imidazolidin-2-imine
SMILES[H]N=C1N(Cc2cccc(C(F)(F)F)c2)CCN1Cc1cccc(C(F)(F)F)c1
InChIInChI=1S/C19H17F6N3/c20-18(21,22)15-5-1-3-13(9-15)11-27-7-8-28(17(27)26)12-14-4-2-6-16(10-14)19(23,24)25/h1-6,9-10,26H,7-8,11-12H2
InChIKeyHECWCCDAALWQLG-UHFFFAOYSA-N
XLogP4.98
TPSA30.33 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.35
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-(trifluoromethyl)phenyl]methyl]imidazolidin-2-imine?
The IUPAC name of 1,3-bis[[3-(trifluoromethyl)phenyl]methyl]imidazolidin-2-imine (CID 24752054) is 1,3-bis[[3-(trifluoromethyl)phenyl]methyl]imidazolidin-2-imine.
What is the SMILES notation for 1,3-bis[[3-(trifluoromethyl)phenyl]methyl]imidazolidin-2-imine?
The canonical SMILES for 1,3-bis[[3-(trifluoromethyl)phenyl]methyl]imidazolidin-2-imine is [H]N=C1N(Cc2cccc(C(F)(F)F)c2)CCN1Cc1cccc(C(F)(F)F)c1.
What is the InChIKey of 1,3-bis[[3-(trifluoromethyl)phenyl]methyl]imidazolidin-2-imine?
The InChIKey is HECWCCDAALWQLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F6N3/c20-18(21,22)15-5-1-3-13(9-15)11-27-7-8-28(17(27)26)12-14-4-2-6-16(10-14)19(23,24)25/h1-6,9-10,26H,7-8,11-12H2.
What are the key properties of 1,3-bis[[3-(trifluoromethyl)phenyl]methyl]imidazolidin-2-imine?
1,3-bis[[3-(trifluoromethyl)phenyl]methyl]imidazolidin-2-imine has a molecular weight of 401.35 g/mol, XLogP of 4.98, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[[3-(trifluoromethyl)phenyl]methyl]imidazolidin-2-imine is sourced from PubChem (CID 24752054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).