2-(4-bromophenoxy)-1-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]ethanone

C13H13BrF3NO2 — CID 167892257

IUPAC2-(4-bromophenoxy)-1-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]ethanone
SMILESO=C(COc1ccc(Br)cc1)N1CCC[C@H]1C(F)(F)F
InChIInChI=1S/C13H13BrF3NO2/c14-9-3-5-10(6-4-9)20-8-12(19)18-7-1-2-11(18)13(15,16)17/h3-6,11H,1-2,7-8H2/t11-/m0/s1
InChIKeyRLBRTXPFCLEBLT-NSHDSACASA-N
MW352.15 g/mol
LogP3.38
Rot. Bonds3

About 2-(4-bromophenoxy)-1-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]ethanone

2-(4-bromophenoxy)-1-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]ethanone (PubChem CID 167892257) has the molecular formula C13H13BrF3NO2 and a molecular weight of 352.15 g/mol. Its IUPAC name is 2-(4-bromophenoxy)-1-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-bromophenoxy)-1-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]ethanone
PubChem CID167892257
Molecular FormulaC13H13BrF3NO2
Molecular Weight352.15 g/mol
Exact Mass351.01
IUPAC Name2-(4-bromophenoxy)-1-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]ethanone
SMILESO=C(COc1ccc(Br)cc1)N1CCC[C@H]1C(F)(F)F
InChIInChI=1S/C13H13BrF3NO2/c14-9-3-5-10(6-4-9)20-8-12(19)18-7-1-2-11(18)13(15,16)17/h3-6,11H,1-2,7-8H2/t11-/m0/s1
InChIKeyRLBRTXPFCLEBLT-NSHDSACASA-N
XLogP3.38
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.15
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(4-bromophenoxy)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 66262292
2-(4-bromophenoxy)-1-[2-(hydroxymethyl)azepan-1-yl]ethanone
CID 116635875
2-[2-oxo-2-[2-(trifluoromethyl)pyrrolidin-1-yl]ethoxy]-1-[2-(trifluoromethyl)pyrrolidin-1-yl]ethanone
CID 142792132
2-(4-bromophenoxy)-1-[(2S)-2-(1H-pyrrol-2-yl)pyrrolidin-1-yl]ethanone
CID 94182209
2-(4-bromophenoxy)-1-[4-[2-(4-bromophenoxy)acetyl]-1,4-diazepan-1-yl]ethanone
CID 4961230
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-[4-(trifluoromethyl)phenoxy]ethanone
CID 119633384
4-(4-bromophenoxy)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]butan-1-one
CID 66262104
1-[2-(4-chlorophenoxy)acetyl]pyrrolidine-2-carbaldehyde
CID 82023446
1-[2-(4-bromophenoxy)acetyl]piperidine-4-carboxylic acid
CID 2462231
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(4-fluorophenoxy)ethanone
CID 119630849
methyl 1-[2-(4-bromophenoxy)acetyl]piperidine-3-carboxylate
CID 78918831
1-(2-cyclopropylpyrrolidin-1-yl)-2-phenoxyethanone
CID 110871787

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenoxy)-1-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(4-bromophenoxy)-1-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]ethanone (CID 167892257) is 2-(4-bromophenoxy)-1-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(4-bromophenoxy)-1-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(4-bromophenoxy)-1-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]ethanone is O=C(COc1ccc(Br)cc1)N1CCC[C@H]1C(F)(F)F.
What is the InChIKey of 2-(4-bromophenoxy)-1-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]ethanone?
The InChIKey is RLBRTXPFCLEBLT-NSHDSACASA-N. The full InChI is InChI=1S/C13H13BrF3NO2/c14-9-3-5-10(6-4-9)20-8-12(19)18-7-1-2-11(18)13(15,16)17/h3-6,11H,1-2,7-8H2/t11-/m0/s1.
What are the key properties of 2-(4-bromophenoxy)-1-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]ethanone?
2-(4-bromophenoxy)-1-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]ethanone has a molecular weight of 352.15 g/mol, XLogP of 3.38, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenoxy)-1-[(2S)-2-(trifluoromethyl)pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 167892257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).