(E)-1-[4,4-dimethyl-2-[2-(4-methylphenyl)ethyl]pyrrolidin-1-yl]-2,2,2-trifluoro-N-phenylmethoxyethanimine

C24H29F3N2O — CID 162414087

IUPAC(E)-1-[4,4-dimethyl-2-[2-(4-methylphenyl)ethyl]pyrrolidin-1-yl]-2,2,2-trifluoro-N-phenylmethoxyethanimine
SMILESCc1ccc(CCC2CC(C)(C)CN2/C(=N/OCc2ccccc2)C(F)(F)F)cc1
InChIInChI=1S/C24H29F3N2O/c1-18-9-11-19(12-10-18)13-14-21-15-23(2,3)17-29(21)22(24(25,26)27)28-30-16-20-7-5-4-6-8-20/h4-12,21H,13-17H2,1-3H3/b28-22+
InChIKeyMONRBEPKZUXRGS-XAYXJRQQSA-N
MW418.50 g/mol
LogP6.12
Rot. Bonds6

About (E)-1-[4,4-dimethyl-2-[2-(4-methylphenyl)ethyl]pyrrolidin-1-yl]-2,2,2-trifluoro-N-phenylmethoxyethanimine

(E)-1-[4,4-dimethyl-2-[2-(4-methylphenyl)ethyl]pyrrolidin-1-yl]-2,2,2-trifluoro-N-phenylmethoxyethanimine (PubChem CID 162414087) has the molecular formula C24H29F3N2O and a molecular weight of 418.50 g/mol. Its IUPAC name is (E)-1-[4,4-dimethyl-2-[2-(4-methylphenyl)ethyl]pyrrolidin-1-yl]-2,2,2-trifluoro-N-phenylmethoxyethanimine.

Molecular Properties

Compound Name(E)-1-[4,4-dimethyl-2-[2-(4-methylphenyl)ethyl]pyrrolidin-1-yl]-2,2,2-trifluoro-N-phenylmethoxyethanimine
PubChem CID162414087
Molecular FormulaC24H29F3N2O
Molecular Weight418.50 g/mol
Exact Mass418.22
IUPAC Name(E)-1-[4,4-dimethyl-2-[2-(4-methylphenyl)ethyl]pyrrolidin-1-yl]-2,2,2-trifluoro-N-phenylmethoxyethanimine
SMILESCc1ccc(CCC2CC(C)(C)CN2/C(=N/OCc2ccccc2)C(F)(F)F)cc1
InChIInChI=1S/C24H29F3N2O/c1-18-9-11-19(12-10-18)13-14-21-15-23(2,3)17-29(21)22(24(25,26)27)28-30-16-20-7-5-4-6-8-20/h4-12,21H,13-17H2,1-3H3/b28-22+
InChIKeyMONRBEPKZUXRGS-XAYXJRQQSA-N
XLogP6.12
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.50
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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

8-methyl-N-[phenyl-[4-(trifluoromethyl)phenyl]methoxy]-8-azabicyclo[3.2.1]octan-3-imine
CID 46844432
(E)-2,2,2-trifluoro-1-(2-hexyl-4,4-diphenylpyrrolidin-1-yl)-N-phenylmethoxyethanimine
CID 162414089
(E)-2,2,2-trifluoro-1-(2-hexan-2-ylpyrrolidin-1-yl)-N-phenylmethoxyethanimine
CID 162414091
(5S)-5-[2-(2,6-difluorophenyl)-4,6-difluorophenyl]-3-[(3R)-3-fluoro-3-methylpyrrolidin-1-yl]-4,5-dihydro-1,2-oxazole
CID 176057733
(E)-5-methyl-N,1-bis(phenylmethoxy)pyrrolidin-2-imine
CID 11461066

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4,4-dimethyl-2-[2-(4-methylphenyl)ethyl]pyrrolidin-1-yl]-2,2,2-trifluoro-N-phenylmethoxyethanimine?
The IUPAC name of (E)-1-[4,4-dimethyl-2-[2-(4-methylphenyl)ethyl]pyrrolidin-1-yl]-2,2,2-trifluoro-N-phenylmethoxyethanimine (CID 162414087) is (E)-1-[4,4-dimethyl-2-[2-(4-methylphenyl)ethyl]pyrrolidin-1-yl]-2,2,2-trifluoro-N-phenylmethoxyethanimine.
What is the SMILES notation for (E)-1-[4,4-dimethyl-2-[2-(4-methylphenyl)ethyl]pyrrolidin-1-yl]-2,2,2-trifluoro-N-phenylmethoxyethanimine?
The canonical SMILES for (E)-1-[4,4-dimethyl-2-[2-(4-methylphenyl)ethyl]pyrrolidin-1-yl]-2,2,2-trifluoro-N-phenylmethoxyethanimine is Cc1ccc(CCC2CC(C)(C)CN2/C(=N/OCc2ccccc2)C(F)(F)F)cc1.
What is the InChIKey of (E)-1-[4,4-dimethyl-2-[2-(4-methylphenyl)ethyl]pyrrolidin-1-yl]-2,2,2-trifluoro-N-phenylmethoxyethanimine?
The InChIKey is MONRBEPKZUXRGS-XAYXJRQQSA-N. The full InChI is InChI=1S/C24H29F3N2O/c1-18-9-11-19(12-10-18)13-14-21-15-23(2,3)17-29(21)22(24(25,26)27)28-30-16-20-7-5-4-6-8-20/h4-12,21H,13-17H2,1-3H3/b28-22+.
What are the key properties of (E)-1-[4,4-dimethyl-2-[2-(4-methylphenyl)ethyl]pyrrolidin-1-yl]-2,2,2-trifluoro-N-phenylmethoxyethanimine?
(E)-1-[4,4-dimethyl-2-[2-(4-methylphenyl)ethyl]pyrrolidin-1-yl]-2,2,2-trifluoro-N-phenylmethoxyethanimine has a molecular weight of 418.50 g/mol, XLogP of 6.12, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4,4-dimethyl-2-[2-(4-methylphenyl)ethyl]pyrrolidin-1-yl]-2,2,2-trifluoro-N-phenylmethoxyethanimine is sourced from PubChem (CID 162414087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).