1-butyl-3-(3-chloro-5-fluorophenyl)-3-methoxypyrrolidine

C15H21ClFNO — CID 46207755

IUPAC1-butyl-3-(3-chloro-5-fluorophenyl)-3-methoxypyrrolidine
SMILESCCCCN1CCC(OC)(c2cc(F)cc(Cl)c2)C1
InChIInChI=1S/C15H21ClFNO/c1-3-4-6-18-7-5-15(11-18,19-2)12-8-13(16)10-14(17)9-12/h8-10H,3-7,11H2,1-2H3
InChIKeyUPLGBJJGCOELOV-UHFFFAOYSA-N
MW285.79 g/mol
LogP3.83
Rot. Bonds5

About 1-butyl-3-(3-chloro-5-fluorophenyl)-3-methoxypyrrolidine

1-butyl-3-(3-chloro-5-fluorophenyl)-3-methoxypyrrolidine (PubChem CID 46207755) has the molecular formula C15H21ClFNO and a molecular weight of 285.79 g/mol. Its IUPAC name is 1-butyl-3-(3-chloro-5-fluorophenyl)-3-methoxypyrrolidine.

Molecular Properties

Compound Name1-butyl-3-(3-chloro-5-fluorophenyl)-3-methoxypyrrolidine
PubChem CID46207755
Molecular FormulaC15H21ClFNO
Molecular Weight285.79 g/mol
Exact Mass285.13
IUPAC Name1-butyl-3-(3-chloro-5-fluorophenyl)-3-methoxypyrrolidine
SMILESCCCCN1CCC(OC)(c2cc(F)cc(Cl)c2)C1
InChIInChI=1S/C15H21ClFNO/c1-3-4-6-18-7-5-15(11-18,19-2)12-8-13(16)10-14(17)9-12/h8-10H,3-7,11H2,1-2H3
InChIKeyUPLGBJJGCOELOV-UHFFFAOYSA-N
XLogP3.83
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.79
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(3-chloro-5-fluorophenyl)-3-methoxypyrrolidine?
The IUPAC name of 1-butyl-3-(3-chloro-5-fluorophenyl)-3-methoxypyrrolidine (CID 46207755) is 1-butyl-3-(3-chloro-5-fluorophenyl)-3-methoxypyrrolidine.
What is the SMILES notation for 1-butyl-3-(3-chloro-5-fluorophenyl)-3-methoxypyrrolidine?
The canonical SMILES for 1-butyl-3-(3-chloro-5-fluorophenyl)-3-methoxypyrrolidine is CCCCN1CCC(OC)(c2cc(F)cc(Cl)c2)C1.
What is the InChIKey of 1-butyl-3-(3-chloro-5-fluorophenyl)-3-methoxypyrrolidine?
The InChIKey is UPLGBJJGCOELOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClFNO/c1-3-4-6-18-7-5-15(11-18,19-2)12-8-13(16)10-14(17)9-12/h8-10H,3-7,11H2,1-2H3.
What are the key properties of 1-butyl-3-(3-chloro-5-fluorophenyl)-3-methoxypyrrolidine?
1-butyl-3-(3-chloro-5-fluorophenyl)-3-methoxypyrrolidine has a molecular weight of 285.79 g/mol, XLogP of 3.83, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(3-chloro-5-fluorophenyl)-3-methoxypyrrolidine is sourced from PubChem (CID 46207755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).