2-(2-bromo-5-fluorophenoxy)-1-[(2R)-2-methylpyrrolidin-1-yl]ethanone

C13H15BrFNO2 — CID 172906952

IUPAC2-(2-bromo-5-fluorophenoxy)-1-[(2R)-2-methylpyrrolidin-1-yl]ethanone
SMILESC[C@@H]1CCCN1C(=O)COc1cc(F)ccc1Br
InChIInChI=1S/C13H15BrFNO2/c1-9-3-2-6-16(9)13(17)8-18-12-7-10(15)4-5-11(12)14/h4-5,7,9H,2-3,6,8H2,1H3/t9-/m1/s1
InChIKeyXYVKKAFZIZFZOB-SECBINFHSA-N
MW316.17 g/mol
LogP2.98
Rot. Bonds3

About 2-(2-bromo-5-fluorophenoxy)-1-[(2R)-2-methylpyrrolidin-1-yl]ethanone

2-(2-bromo-5-fluorophenoxy)-1-[(2R)-2-methylpyrrolidin-1-yl]ethanone (PubChem CID 172906952) has the molecular formula C13H15BrFNO2 and a molecular weight of 316.17 g/mol. Its IUPAC name is 2-(2-bromo-5-fluorophenoxy)-1-[(2R)-2-methylpyrrolidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-bromo-5-fluorophenoxy)-1-[(2R)-2-methylpyrrolidin-1-yl]ethanone
PubChem CID172906952
Molecular FormulaC13H15BrFNO2
Molecular Weight316.17 g/mol
Exact Mass315.03
IUPAC Name2-(2-bromo-5-fluorophenoxy)-1-[(2R)-2-methylpyrrolidin-1-yl]ethanone
SMILESC[C@@H]1CCCN1C(=O)COc1cc(F)ccc1Br
InChIInChI=1S/C13H15BrFNO2/c1-9-3-2-6-16(9)13(17)8-18-12-7-10(15)4-5-11(12)14/h4-5,7,9H,2-3,6,8H2,1H3/t9-/m1/s1
InChIKeyXYVKKAFZIZFZOB-SECBINFHSA-N
XLogP2.98
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.17
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2-bromo-4-fluorophenoxy)-1-(2-methylpiperidin-1-yl)ethanone
CID 78767008
2-(2-chloro-4-fluorophenoxy)-1-(2-methylpiperidin-1-yl)ethanone
CID 78767331
2-(2-bromo-4-fluorophenyl)-1-(2-methylpiperidin-1-yl)ethanone
CID 170456761
2-(2-bromo-5-fluorophenoxy)-1-cyclohexylethanone
CID 113267861
2-[2-(2-methylpyrrolidin-1-yl)-2-oxoethoxy]benzenecarbothioamide
CID 54882490
2-(2-bromo-5-fluorophenoxy)-N-cyclopentylacetamide
CID 81495219
2-(2,4-difluorophenoxy)-1-(2,6-dimethylpiperidin-1-yl)ethanone
CID 42891275
2-(2,4-dichlorophenoxy)-1-[(2R)-2-methylpiperidin-1-yl]ethanone
CID 1103949
2-(2-fluoro-6-methoxyphenoxy)-1-[(2R)-2-methylpiperidin-1-yl]ethanone
CID 99634908
2-(2-bromo-4-fluorophenoxy)-1-[3-(methylamino)piperidin-1-yl]ethanone
CID 119488313
2-(2,4-difluorophenoxy)-1-[2-(methylaminomethyl)pyrrolidin-1-yl]ethanone
CID 119649656
2-(2-bromo-5-fluorophenoxy)acetamide
CID 81494596

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-5-fluorophenoxy)-1-[(2R)-2-methylpyrrolidin-1-yl]ethanone?
The IUPAC name of 2-(2-bromo-5-fluorophenoxy)-1-[(2R)-2-methylpyrrolidin-1-yl]ethanone (CID 172906952) is 2-(2-bromo-5-fluorophenoxy)-1-[(2R)-2-methylpyrrolidin-1-yl]ethanone.
What is the SMILES notation for 2-(2-bromo-5-fluorophenoxy)-1-[(2R)-2-methylpyrrolidin-1-yl]ethanone?
The canonical SMILES for 2-(2-bromo-5-fluorophenoxy)-1-[(2R)-2-methylpyrrolidin-1-yl]ethanone is C[C@@H]1CCCN1C(=O)COc1cc(F)ccc1Br.
What is the InChIKey of 2-(2-bromo-5-fluorophenoxy)-1-[(2R)-2-methylpyrrolidin-1-yl]ethanone?
The InChIKey is XYVKKAFZIZFZOB-SECBINFHSA-N. The full InChI is InChI=1S/C13H15BrFNO2/c1-9-3-2-6-16(9)13(17)8-18-12-7-10(15)4-5-11(12)14/h4-5,7,9H,2-3,6,8H2,1H3/t9-/m1/s1.
What are the key properties of 2-(2-bromo-5-fluorophenoxy)-1-[(2R)-2-methylpyrrolidin-1-yl]ethanone?
2-(2-bromo-5-fluorophenoxy)-1-[(2R)-2-methylpyrrolidin-1-yl]ethanone has a molecular weight of 316.17 g/mol, XLogP of 2.98, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-5-fluorophenoxy)-1-[(2R)-2-methylpyrrolidin-1-yl]ethanone is sourced from PubChem (CID 172906952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).