2-(3-bromo-4-fluorophenoxy)-1-pyrrolidin-1-ylethanone

C12H13BrFNO2 — CID 83235326

IUPAC2-(3-bromo-4-fluorophenoxy)-1-pyrrolidin-1-ylethanone
SMILESO=C(COc1ccc(F)c(Br)c1)N1CCCC1
InChIInChI=1S/C12H13BrFNO2/c13-10-7-9(3-4-11(10)14)17-8-12(16)15-5-1-2-6-15/h3-4,7H,1-2,5-6,8H2
InChIKeyUBTHZNXDPBYEPA-UHFFFAOYSA-N
MW302.14 g/mol
LogP2.59
Rot. Bonds3

About 2-(3-bromo-4-fluorophenoxy)-1-pyrrolidin-1-ylethanone

2-(3-bromo-4-fluorophenoxy)-1-pyrrolidin-1-ylethanone (PubChem CID 83235326) has the molecular formula C12H13BrFNO2 and a molecular weight of 302.14 g/mol. Its IUPAC name is 2-(3-bromo-4-fluorophenoxy)-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-(3-bromo-4-fluorophenoxy)-1-pyrrolidin-1-ylethanone
PubChem CID83235326
Molecular FormulaC12H13BrFNO2
Molecular Weight302.14 g/mol
Exact Mass301.01
IUPAC Name2-(3-bromo-4-fluorophenoxy)-1-pyrrolidin-1-ylethanone
SMILESO=C(COc1ccc(F)c(Br)c1)N1CCCC1
InChIInChI=1S/C12H13BrFNO2/c13-10-7-9(3-4-11(10)14)17-8-12(16)15-5-1-2-6-15/h3-4,7H,1-2,5-6,8H2
InChIKeyUBTHZNXDPBYEPA-UHFFFAOYSA-N
XLogP2.59
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.14
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-bromo-4-fluorophenoxy)acetic acid
CID 83231542
1-(azepan-1-yl)-2-(5-bromo-2-fluorophenoxy)ethanone
CID 115918563
1-(azetidin-1-yl)-2-(4-fluorophenoxy)ethanone
CID 154828949
2-[4-[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenoxy]phenoxy]-1-pyrrolidin-1-ylethanone
CID 178065020
2-(3,4-dichlorophenoxy)-1-pyrrolidin-1-ylethanone
CID 2995974
2-(4-bromophenoxy)-1-[4-[2-(4-bromophenoxy)acetyl]-1,4-diazepan-1-yl]ethanone
CID 4961230
2-(3-chloro-4-fluorophenoxy)-1-(1,4-diazepan-1-yl)ethanone;hydrochloride
CID 119416174
1-(azepan-1-yl)-2-[(6-bromo-3-pyridinyl)oxy]ethanone
CID 71853625
2-(1,3-benzodioxol-5-yloxy)-1-pyrrolidin-1-ylethanone
CID 6458739
5-bromo-2-fluoro-N-[3-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]benzamide
CID 34802754
2-[4-(hydroxymethyl)phenoxy]-1-pyrrolidin-1-ylethanone
CID 28561501
1-pyrrolidin-1-yl-2-[4-(2,2,2-trifluoroethoxy)phenoxy]ethanone
CID 71996858

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-fluorophenoxy)-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-(3-bromo-4-fluorophenoxy)-1-pyrrolidin-1-ylethanone (CID 83235326) is 2-(3-bromo-4-fluorophenoxy)-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-(3-bromo-4-fluorophenoxy)-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-(3-bromo-4-fluorophenoxy)-1-pyrrolidin-1-ylethanone is O=C(COc1ccc(F)c(Br)c1)N1CCCC1.
What is the InChIKey of 2-(3-bromo-4-fluorophenoxy)-1-pyrrolidin-1-ylethanone?
The InChIKey is UBTHZNXDPBYEPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrFNO2/c13-10-7-9(3-4-11(10)14)17-8-12(16)15-5-1-2-6-15/h3-4,7H,1-2,5-6,8H2.
What are the key properties of 2-(3-bromo-4-fluorophenoxy)-1-pyrrolidin-1-ylethanone?
2-(3-bromo-4-fluorophenoxy)-1-pyrrolidin-1-ylethanone has a molecular weight of 302.14 g/mol, XLogP of 2.59, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-fluorophenoxy)-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 83235326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).