1-[2-(3-bromo-4-fluorophenyl)pyrrolidin-1-yl]ethanone

C12H13BrFNO — CID 164883026

IUPAC1-[2-(3-bromo-4-fluorophenyl)pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CCCC1c1ccc(F)c(Br)c1
InChIInChI=1S/C12H13BrFNO/c1-8(16)15-6-2-3-12(15)9-4-5-11(14)10(13)7-9/h4-5,7,12H,2-3,6H2,1H3
InChIKeyQKONMSPPNSVLTB-UHFFFAOYSA-N
MW286.14 g/mol
LogP3.27
Rot. Bonds1

About 1-[2-(3-bromo-4-fluorophenyl)pyrrolidin-1-yl]ethanone

1-[2-(3-bromo-4-fluorophenyl)pyrrolidin-1-yl]ethanone (PubChem CID 164883026) has the molecular formula C12H13BrFNO and a molecular weight of 286.14 g/mol. Its IUPAC name is 1-[2-(3-bromo-4-fluorophenyl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[2-(3-bromo-4-fluorophenyl)pyrrolidin-1-yl]ethanone
PubChem CID164883026
Molecular FormulaC12H13BrFNO
Molecular Weight286.14 g/mol
Exact Mass285.02
IUPAC Name1-[2-(3-bromo-4-fluorophenyl)pyrrolidin-1-yl]ethanone
SMILESCC(=O)N1CCCC1c1ccc(F)c(Br)c1
InChIInChI=1S/C12H13BrFNO/c1-8(16)15-6-2-3-12(15)9-4-5-11(14)10(13)7-9/h4-5,7,12H,2-3,6H2,1H3
InChIKeyQKONMSPPNSVLTB-UHFFFAOYSA-N
XLogP3.27
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.14
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-bromo-4-fluorophenyl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 1-[2-(3-bromo-4-fluorophenyl)pyrrolidin-1-yl]ethanone (CID 164883026) is 1-[2-(3-bromo-4-fluorophenyl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 1-[2-(3-bromo-4-fluorophenyl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 1-[2-(3-bromo-4-fluorophenyl)pyrrolidin-1-yl]ethanone is CC(=O)N1CCCC1c1ccc(F)c(Br)c1.
What is the InChIKey of 1-[2-(3-bromo-4-fluorophenyl)pyrrolidin-1-yl]ethanone?
The InChIKey is QKONMSPPNSVLTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrFNO/c1-8(16)15-6-2-3-12(15)9-4-5-11(14)10(13)7-9/h4-5,7,12H,2-3,6H2,1H3.
What are the key properties of 1-[2-(3-bromo-4-fluorophenyl)pyrrolidin-1-yl]ethanone?
1-[2-(3-bromo-4-fluorophenyl)pyrrolidin-1-yl]ethanone has a molecular weight of 286.14 g/mol, XLogP of 3.27, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-bromo-4-fluorophenyl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 164883026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).