1-(4-fluorophenyl)-N-methoxy-3-[3-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]propan-1-imine

C21H22F4N2O — CID 72752665

IUPAC1-(4-fluorophenyl)-N-methoxy-3-[3-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]propan-1-imine
SMILESCON=C(CCN1CCC(c2cccc(C(F)(F)F)c2)C1)c1ccc(F)cc1
InChIInChI=1S/C21H22F4N2O/c1-28-26-20(15-5-7-19(22)8-6-15)10-12-27-11-9-17(14-27)16-3-2-4-18(13-16)21(23,24)25/h2-8,13,17H,9-12,14H2,1H3
InChIKeyKVBLVOGJDLQIQG-UHFFFAOYSA-N
MW394.41 g/mol
LogP5.07
Rot. Bonds6

About 1-(4-fluorophenyl)-N-methoxy-3-[3-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]propan-1-imine

1-(4-fluorophenyl)-N-methoxy-3-[3-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]propan-1-imine (PubChem CID 72752665) has the molecular formula C21H22F4N2O and a molecular weight of 394.41 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-N-methoxy-3-[3-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]propan-1-imine.

Molecular Properties

Compound Name1-(4-fluorophenyl)-N-methoxy-3-[3-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]propan-1-imine
PubChem CID72752665
Molecular FormulaC21H22F4N2O
Molecular Weight394.41 g/mol
Exact Mass394.17
IUPAC Name1-(4-fluorophenyl)-N-methoxy-3-[3-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]propan-1-imine
SMILESCON=C(CCN1CCC(c2cccc(C(F)(F)F)c2)C1)c1ccc(F)cc1
InChIInChI=1S/C21H22F4N2O/c1-28-26-20(15-5-7-19(22)8-6-15)10-12-27-11-9-17(14-27)16-3-2-4-18(13-16)21(23,24)25/h2-8,13,17H,9-12,14H2,1H3
InChIKeyKVBLVOGJDLQIQG-UHFFFAOYSA-N
XLogP5.07
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.41
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-N-methoxy-3-[3-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]propan-1-imine?
The IUPAC name of 1-(4-fluorophenyl)-N-methoxy-3-[3-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]propan-1-imine (CID 72752665) is 1-(4-fluorophenyl)-N-methoxy-3-[3-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]propan-1-imine.
What is the SMILES notation for 1-(4-fluorophenyl)-N-methoxy-3-[3-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]propan-1-imine?
The canonical SMILES for 1-(4-fluorophenyl)-N-methoxy-3-[3-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]propan-1-imine is CON=C(CCN1CCC(c2cccc(C(F)(F)F)c2)C1)c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-N-methoxy-3-[3-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]propan-1-imine?
The InChIKey is KVBLVOGJDLQIQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F4N2O/c1-28-26-20(15-5-7-19(22)8-6-15)10-12-27-11-9-17(14-27)16-3-2-4-18(13-16)21(23,24)25/h2-8,13,17H,9-12,14H2,1H3.
What are the key properties of 1-(4-fluorophenyl)-N-methoxy-3-[3-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]propan-1-imine?
1-(4-fluorophenyl)-N-methoxy-3-[3-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]propan-1-imine has a molecular weight of 394.41 g/mol, XLogP of 5.07, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-N-methoxy-3-[3-[3-(trifluoromethyl)phenyl]pyrrolidin-1-yl]propan-1-imine is sourced from PubChem (CID 72752665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).