1-butyl-3-(3,4-difluorophenyl)-3-methoxypyrrolidine

C15H21F2NO — CID 46207640

IUPAC1-butyl-3-(3,4-difluorophenyl)-3-methoxypyrrolidine
SMILESCCCCN1CCC(OC)(c2ccc(F)c(F)c2)C1
InChIInChI=1S/C15H21F2NO/c1-3-4-8-18-9-7-15(11-18,19-2)12-5-6-13(16)14(17)10-12/h5-6,10H,3-4,7-9,11H2,1-2H3
InChIKeyIQCIJSKGCMUJOO-UHFFFAOYSA-N
MW269.33 g/mol
LogP3.31
Rot. Bonds5

About 1-butyl-3-(3,4-difluorophenyl)-3-methoxypyrrolidine

1-butyl-3-(3,4-difluorophenyl)-3-methoxypyrrolidine (PubChem CID 46207640) has the molecular formula C15H21F2NO and a molecular weight of 269.33 g/mol. Its IUPAC name is 1-butyl-3-(3,4-difluorophenyl)-3-methoxypyrrolidine.

Molecular Properties

Compound Name1-butyl-3-(3,4-difluorophenyl)-3-methoxypyrrolidine
PubChem CID46207640
Molecular FormulaC15H21F2NO
Molecular Weight269.33 g/mol
Exact Mass269.16
IUPAC Name1-butyl-3-(3,4-difluorophenyl)-3-methoxypyrrolidine
SMILESCCCCN1CCC(OC)(c2ccc(F)c(F)c2)C1
InChIInChI=1S/C15H21F2NO/c1-3-4-8-18-9-7-15(11-18,19-2)12-5-6-13(16)14(17)10-12/h5-6,10H,3-4,7-9,11H2,1-2H3
InChIKeyIQCIJSKGCMUJOO-UHFFFAOYSA-N
XLogP3.31
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.33
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(3,4-difluorophenyl)-3-methoxypyrrolidine?
The IUPAC name of 1-butyl-3-(3,4-difluorophenyl)-3-methoxypyrrolidine (CID 46207640) is 1-butyl-3-(3,4-difluorophenyl)-3-methoxypyrrolidine.
What is the SMILES notation for 1-butyl-3-(3,4-difluorophenyl)-3-methoxypyrrolidine?
The canonical SMILES for 1-butyl-3-(3,4-difluorophenyl)-3-methoxypyrrolidine is CCCCN1CCC(OC)(c2ccc(F)c(F)c2)C1.
What is the InChIKey of 1-butyl-3-(3,4-difluorophenyl)-3-methoxypyrrolidine?
The InChIKey is IQCIJSKGCMUJOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F2NO/c1-3-4-8-18-9-7-15(11-18,19-2)12-5-6-13(16)14(17)10-12/h5-6,10H,3-4,7-9,11H2,1-2H3.
What are the key properties of 1-butyl-3-(3,4-difluorophenyl)-3-methoxypyrrolidine?
1-butyl-3-(3,4-difluorophenyl)-3-methoxypyrrolidine has a molecular weight of 269.33 g/mol, XLogP of 3.31, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(3,4-difluorophenyl)-3-methoxypyrrolidine is sourced from PubChem (CID 46207640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).