1-[1-(4-bromo-2-fluorophenyl)butan-2-yl]-3-methylpyrrolidine

C15H21BrFN — CID 155006504

IUPAC1-[1-(4-bromo-2-fluorophenyl)butan-2-yl]-3-methylpyrrolidine
SMILESCCC(Cc1ccc(Br)cc1F)N1CCC(C)C1
InChIInChI=1S/C15H21BrFN/c1-3-14(18-7-6-11(2)10-18)8-12-4-5-13(16)9-15(12)17/h4-5,9,11,14H,3,6-8,10H2,1-2H3
InChIKeyKHJQRAKNRVRWTL-UHFFFAOYSA-N
MW314.24 g/mol
LogP4.25
Rot. Bonds4

About 1-[1-(4-bromo-2-fluorophenyl)butan-2-yl]-3-methylpyrrolidine

1-[1-(4-bromo-2-fluorophenyl)butan-2-yl]-3-methylpyrrolidine (PubChem CID 155006504) has the molecular formula C15H21BrFN and a molecular weight of 314.24 g/mol. Its IUPAC name is 1-[1-(4-bromo-2-fluorophenyl)butan-2-yl]-3-methylpyrrolidine.

Molecular Properties

Compound Name1-[1-(4-bromo-2-fluorophenyl)butan-2-yl]-3-methylpyrrolidine
PubChem CID155006504
Molecular FormulaC15H21BrFN
Molecular Weight314.24 g/mol
Exact Mass313.08
IUPAC Name1-[1-(4-bromo-2-fluorophenyl)butan-2-yl]-3-methylpyrrolidine
SMILESCCC(Cc1ccc(Br)cc1F)N1CCC(C)C1
InChIInChI=1S/C15H21BrFN/c1-3-14(18-7-6-11(2)10-18)8-12-4-5-13(16)9-15(12)17/h4-5,9,11,14H,3,6-8,10H2,1-2H3
InChIKeyKHJQRAKNRVRWTL-UHFFFAOYSA-N
XLogP4.25
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.24
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-bromo-2-fluorophenyl)butan-2-yl]-3-methylpyrrolidine?
The IUPAC name of 1-[1-(4-bromo-2-fluorophenyl)butan-2-yl]-3-methylpyrrolidine (CID 155006504) is 1-[1-(4-bromo-2-fluorophenyl)butan-2-yl]-3-methylpyrrolidine.
What is the SMILES notation for 1-[1-(4-bromo-2-fluorophenyl)butan-2-yl]-3-methylpyrrolidine?
The canonical SMILES for 1-[1-(4-bromo-2-fluorophenyl)butan-2-yl]-3-methylpyrrolidine is CCC(Cc1ccc(Br)cc1F)N1CCC(C)C1.
What is the InChIKey of 1-[1-(4-bromo-2-fluorophenyl)butan-2-yl]-3-methylpyrrolidine?
The InChIKey is KHJQRAKNRVRWTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrFN/c1-3-14(18-7-6-11(2)10-18)8-12-4-5-13(16)9-15(12)17/h4-5,9,11,14H,3,6-8,10H2,1-2H3.
What are the key properties of 1-[1-(4-bromo-2-fluorophenyl)butan-2-yl]-3-methylpyrrolidine?
1-[1-(4-bromo-2-fluorophenyl)butan-2-yl]-3-methylpyrrolidine has a molecular weight of 314.24 g/mol, XLogP of 4.25, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-bromo-2-fluorophenyl)butan-2-yl]-3-methylpyrrolidine is sourced from PubChem (CID 155006504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).