3-(4-chlorophenoxy)-1-[4-(2-fluorophenoxy)butyl]-3-methylpyrrolidine

C21H25ClFNO2 — CID 121418549

IUPAC3-(4-chlorophenoxy)-1-[4-(2-fluorophenoxy)butyl]-3-methylpyrrolidine
SMILESCC1(Oc2ccc(Cl)cc2)CCN(CCCCOc2ccccc2F)C1
InChIInChI=1S/C21H25ClFNO2/c1-21(26-18-10-8-17(22)9-11-18)12-14-24(16-21)13-4-5-15-25-20-7-3-2-6-19(20)23/h2-3,6-11H,4-5,12-16H2,1H3
InChIKeyJIBSQYWLVKZWRS-UHFFFAOYSA-N
MW377.89 g/mol
LogP5.18
Rot. Bonds8

About 3-(4-chlorophenoxy)-1-[4-(2-fluorophenoxy)butyl]-3-methylpyrrolidine

3-(4-chlorophenoxy)-1-[4-(2-fluorophenoxy)butyl]-3-methylpyrrolidine (PubChem CID 121418549) has the molecular formula C21H25ClFNO2 and a molecular weight of 377.89 g/mol. Its IUPAC name is 3-(4-chlorophenoxy)-1-[4-(2-fluorophenoxy)butyl]-3-methylpyrrolidine.

Molecular Properties

Compound Name3-(4-chlorophenoxy)-1-[4-(2-fluorophenoxy)butyl]-3-methylpyrrolidine
PubChem CID121418549
Molecular FormulaC21H25ClFNO2
Molecular Weight377.89 g/mol
Exact Mass377.16
IUPAC Name3-(4-chlorophenoxy)-1-[4-(2-fluorophenoxy)butyl]-3-methylpyrrolidine
SMILESCC1(Oc2ccc(Cl)cc2)CCN(CCCCOc2ccccc2F)C1
InChIInChI=1S/C21H25ClFNO2/c1-21(26-18-10-8-17(22)9-11-18)12-14-24(16-21)13-4-5-15-25-20-7-3-2-6-19(20)23/h2-3,6-11H,4-5,12-16H2,1H3
InChIKeyJIBSQYWLVKZWRS-UHFFFAOYSA-N
XLogP5.18
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.89
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(4-chlorophenoxy)-1-[4-(2-fluorophenoxy)butyl]-3-methylpyrrolidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenoxy)-1-[4-(2-fluorophenoxy)butyl]-3-methylpyrrolidine?
The IUPAC name of 3-(4-chlorophenoxy)-1-[4-(2-fluorophenoxy)butyl]-3-methylpyrrolidine (CID 121418549) is 3-(4-chlorophenoxy)-1-[4-(2-fluorophenoxy)butyl]-3-methylpyrrolidine.
What is the SMILES notation for 3-(4-chlorophenoxy)-1-[4-(2-fluorophenoxy)butyl]-3-methylpyrrolidine?
The canonical SMILES for 3-(4-chlorophenoxy)-1-[4-(2-fluorophenoxy)butyl]-3-methylpyrrolidine is CC1(Oc2ccc(Cl)cc2)CCN(CCCCOc2ccccc2F)C1.
What is the InChIKey of 3-(4-chlorophenoxy)-1-[4-(2-fluorophenoxy)butyl]-3-methylpyrrolidine?
The InChIKey is JIBSQYWLVKZWRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClFNO2/c1-21(26-18-10-8-17(22)9-11-18)12-14-24(16-21)13-4-5-15-25-20-7-3-2-6-19(20)23/h2-3,6-11H,4-5,12-16H2,1H3.
What are the key properties of 3-(4-chlorophenoxy)-1-[4-(2-fluorophenoxy)butyl]-3-methylpyrrolidine?
3-(4-chlorophenoxy)-1-[4-(2-fluorophenoxy)butyl]-3-methylpyrrolidine has a molecular weight of 377.89 g/mol, XLogP of 5.18, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenoxy)-1-[4-(2-fluorophenoxy)butyl]-3-methylpyrrolidine is sourced from PubChem (CID 121418549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).