1-[3,5-difluoro-4-(oxan-4-ylmethoxy)phenyl]pyrrolidine

C16H21F2NO2 — CID 168514291

IUPAC1-[3,5-difluoro-4-(oxan-4-ylmethoxy)phenyl]pyrrolidine
SMILESFc1cc(N2CCCC2)cc(F)c1OCC1CCOCC1
InChIInChI=1S/C16H21F2NO2/c17-14-9-13(19-5-1-2-6-19)10-15(18)16(14)21-11-12-3-7-20-8-4-12/h9-10,12H,1-8,11H2
InChIKeyZXQLVVLTVLOLBX-UHFFFAOYSA-N
MW297.34 g/mol
LogP3.37
Rot. Bonds4

About 1-[3,5-difluoro-4-(oxan-4-ylmethoxy)phenyl]pyrrolidine

1-[3,5-difluoro-4-(oxan-4-ylmethoxy)phenyl]pyrrolidine (PubChem CID 168514291) has the molecular formula C16H21F2NO2 and a molecular weight of 297.34 g/mol. Its IUPAC name is 1-[3,5-difluoro-4-(oxan-4-ylmethoxy)phenyl]pyrrolidine.

Molecular Properties

Compound Name1-[3,5-difluoro-4-(oxan-4-ylmethoxy)phenyl]pyrrolidine
PubChem CID168514291
Molecular FormulaC16H21F2NO2
Molecular Weight297.34 g/mol
Exact Mass297.15
IUPAC Name1-[3,5-difluoro-4-(oxan-4-ylmethoxy)phenyl]pyrrolidine
SMILESFc1cc(N2CCCC2)cc(F)c1OCC1CCOCC1
InChIInChI=1S/C16H21F2NO2/c17-14-9-13(19-5-1-2-6-19)10-15(18)16(14)21-11-12-3-7-20-8-4-12/h9-10,12H,1-8,11H2
InChIKeyZXQLVVLTVLOLBX-UHFFFAOYSA-N
XLogP3.37
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.34
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze 1-[3,5-difluoro-4-(oxan-4-ylmethoxy)phenyl]pyrrolidine 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 1-[3,5-difluoro-4-(oxan-4-ylmethoxy)phenyl]pyrrolidine?
The IUPAC name of 1-[3,5-difluoro-4-(oxan-4-ylmethoxy)phenyl]pyrrolidine (CID 168514291) is 1-[3,5-difluoro-4-(oxan-4-ylmethoxy)phenyl]pyrrolidine.
What is the SMILES notation for 1-[3,5-difluoro-4-(oxan-4-ylmethoxy)phenyl]pyrrolidine?
The canonical SMILES for 1-[3,5-difluoro-4-(oxan-4-ylmethoxy)phenyl]pyrrolidine is Fc1cc(N2CCCC2)cc(F)c1OCC1CCOCC1.
What is the InChIKey of 1-[3,5-difluoro-4-(oxan-4-ylmethoxy)phenyl]pyrrolidine?
The InChIKey is ZXQLVVLTVLOLBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F2NO2/c17-14-9-13(19-5-1-2-6-19)10-15(18)16(14)21-11-12-3-7-20-8-4-12/h9-10,12H,1-8,11H2.
What are the key properties of 1-[3,5-difluoro-4-(oxan-4-ylmethoxy)phenyl]pyrrolidine?
1-[3,5-difluoro-4-(oxan-4-ylmethoxy)phenyl]pyrrolidine has a molecular weight of 297.34 g/mol, XLogP of 3.37, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-difluoro-4-(oxan-4-ylmethoxy)phenyl]pyrrolidine is sourced from PubChem (CID 168514291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).