1-[2-fluoro-4-(3-methylbutyl)phenyl]pyrrolidine

C15H22FN — CID 146275660

IUPAC1-[2-fluoro-4-(3-methylbutyl)phenyl]pyrrolidine
SMILESCC(C)CCc1ccc(N2CCCC2)c(F)c1
InChIInChI=1S/C15H22FN/c1-12(2)5-6-13-7-8-15(14(16)11-13)17-9-3-4-10-17/h7-8,11-12H,3-6,9-10H2,1-2H3
InChIKeyCIRAEQQDWJBIIZ-UHFFFAOYSA-N
MW235.35 g/mol
LogP4.01
Rot. Bonds4

About 1-[2-fluoro-4-(3-methylbutyl)phenyl]pyrrolidine

1-[2-fluoro-4-(3-methylbutyl)phenyl]pyrrolidine (PubChem CID 146275660) has the molecular formula C15H22FN and a molecular weight of 235.35 g/mol. Its IUPAC name is 1-[2-fluoro-4-(3-methylbutyl)phenyl]pyrrolidine.

Molecular Properties

Compound Name1-[2-fluoro-4-(3-methylbutyl)phenyl]pyrrolidine
PubChem CID146275660
Molecular FormulaC15H22FN
Molecular Weight235.35 g/mol
Exact Mass235.17
IUPAC Name1-[2-fluoro-4-(3-methylbutyl)phenyl]pyrrolidine
SMILESCC(C)CCc1ccc(N2CCCC2)c(F)c1
InChIInChI=1S/C15H22FN/c1-12(2)5-6-13-7-8-15(14(16)11-13)17-9-3-4-10-17/h7-8,11-12H,3-6,9-10H2,1-2H3
InChIKeyCIRAEQQDWJBIIZ-UHFFFAOYSA-N
XLogP4.01
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.35
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-4-(3-methylbutyl)phenyl]pyrrolidine?
The IUPAC name of 1-[2-fluoro-4-(3-methylbutyl)phenyl]pyrrolidine (CID 146275660) is 1-[2-fluoro-4-(3-methylbutyl)phenyl]pyrrolidine.
What is the SMILES notation for 1-[2-fluoro-4-(3-methylbutyl)phenyl]pyrrolidine?
The canonical SMILES for 1-[2-fluoro-4-(3-methylbutyl)phenyl]pyrrolidine is CC(C)CCc1ccc(N2CCCC2)c(F)c1.
What is the InChIKey of 1-[2-fluoro-4-(3-methylbutyl)phenyl]pyrrolidine?
The InChIKey is CIRAEQQDWJBIIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FN/c1-12(2)5-6-13-7-8-15(14(16)11-13)17-9-3-4-10-17/h7-8,11-12H,3-6,9-10H2,1-2H3.
What are the key properties of 1-[2-fluoro-4-(3-methylbutyl)phenyl]pyrrolidine?
1-[2-fluoro-4-(3-methylbutyl)phenyl]pyrrolidine has a molecular weight of 235.35 g/mol, XLogP of 4.01, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-4-(3-methylbutyl)phenyl]pyrrolidine is sourced from PubChem (CID 146275660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).