(E)-2,2,2-trifluoro-1-(2-hexyl-4,4-diphenylpyrrolidin-1-yl)-N-phenylmethoxyethanimine

C31H35F3N2O — CID 162414089

IUPAC(E)-2,2,2-trifluoro-1-(2-hexyl-4,4-diphenylpyrrolidin-1-yl)-N-phenylmethoxyethanimine
SMILESCCCCCCC1CC(c2ccccc2)(c2ccccc2)CN1/C(=N/OCc1ccccc1)C(F)(F)F
InChIInChI=1S/C31H35F3N2O/c1-2-3-4-14-21-28-22-30(26-17-10-6-11-18-26,27-19-12-7-13-20-27)24-36(28)29(31(32,33)34)35-37-23-25-15-8-5-9-16-25/h5-13,15-20,28H,2-4,14,21-24H2,1H3/b35-29+
InChIKeyRIGOLGRPJGLGDN-OZMGXUMRSA-N
MW508.63 g/mol
LogP8.11
Rot. Bonds10

About (E)-2,2,2-trifluoro-1-(2-hexyl-4,4-diphenylpyrrolidin-1-yl)-N-phenylmethoxyethanimine

(E)-2,2,2-trifluoro-1-(2-hexyl-4,4-diphenylpyrrolidin-1-yl)-N-phenylmethoxyethanimine (PubChem CID 162414089) has the molecular formula C31H35F3N2O and a molecular weight of 508.63 g/mol. Its IUPAC name is (E)-2,2,2-trifluoro-1-(2-hexyl-4,4-diphenylpyrrolidin-1-yl)-N-phenylmethoxyethanimine.

Molecular Properties

Compound Name(E)-2,2,2-trifluoro-1-(2-hexyl-4,4-diphenylpyrrolidin-1-yl)-N-phenylmethoxyethanimine
PubChem CID162414089
Molecular FormulaC31H35F3N2O
Molecular Weight508.63 g/mol
Exact Mass508.27
IUPAC Name(E)-2,2,2-trifluoro-1-(2-hexyl-4,4-diphenylpyrrolidin-1-yl)-N-phenylmethoxyethanimine
SMILESCCCCCCC1CC(c2ccccc2)(c2ccccc2)CN1/C(=N/OCc1ccccc1)C(F)(F)F
InChIInChI=1S/C31H35F3N2O/c1-2-3-4-14-21-28-22-30(26-17-10-6-11-18-26,27-19-12-7-13-20-27)24-36(28)29(31(32,33)34)35-37-23-25-15-8-5-9-16-25/h5-13,15-20,28H,2-4,14,21-24H2,1H3/b35-29+
InChIKeyRIGOLGRPJGLGDN-OZMGXUMRSA-N
XLogP8.11
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.63
LogP ≤ 58.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-1-[4,4-dimethyl-2-[2-(4-methylphenyl)ethyl]pyrrolidin-1-yl]-2,2,2-trifluoro-N-phenylmethoxyethanimine
CID 162414087
(E)-2,2,2-trifluoro-1-(2-hexan-2-ylpyrrolidin-1-yl)-N-phenylmethoxyethanimine
CID 162414091

Frequently Asked Questions

What is the IUPAC name of (E)-2,2,2-trifluoro-1-(2-hexyl-4,4-diphenylpyrrolidin-1-yl)-N-phenylmethoxyethanimine?
The IUPAC name of (E)-2,2,2-trifluoro-1-(2-hexyl-4,4-diphenylpyrrolidin-1-yl)-N-phenylmethoxyethanimine (CID 162414089) is (E)-2,2,2-trifluoro-1-(2-hexyl-4,4-diphenylpyrrolidin-1-yl)-N-phenylmethoxyethanimine.
What is the SMILES notation for (E)-2,2,2-trifluoro-1-(2-hexyl-4,4-diphenylpyrrolidin-1-yl)-N-phenylmethoxyethanimine?
The canonical SMILES for (E)-2,2,2-trifluoro-1-(2-hexyl-4,4-diphenylpyrrolidin-1-yl)-N-phenylmethoxyethanimine is CCCCCCC1CC(c2ccccc2)(c2ccccc2)CN1/C(=N/OCc1ccccc1)C(F)(F)F.
What is the InChIKey of (E)-2,2,2-trifluoro-1-(2-hexyl-4,4-diphenylpyrrolidin-1-yl)-N-phenylmethoxyethanimine?
The InChIKey is RIGOLGRPJGLGDN-OZMGXUMRSA-N. The full InChI is InChI=1S/C31H35F3N2O/c1-2-3-4-14-21-28-22-30(26-17-10-6-11-18-26,27-19-12-7-13-20-27)24-36(28)29(31(32,33)34)35-37-23-25-15-8-5-9-16-25/h5-13,15-20,28H,2-4,14,21-24H2,1H3/b35-29+.
What are the key properties of (E)-2,2,2-trifluoro-1-(2-hexyl-4,4-diphenylpyrrolidin-1-yl)-N-phenylmethoxyethanimine?
(E)-2,2,2-trifluoro-1-(2-hexyl-4,4-diphenylpyrrolidin-1-yl)-N-phenylmethoxyethanimine has a molecular weight of 508.63 g/mol, XLogP of 8.11, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2,2,2-trifluoro-1-(2-hexyl-4,4-diphenylpyrrolidin-1-yl)-N-phenylmethoxyethanimine is sourced from PubChem (CID 162414089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).