2-(4-bromo-2-fluorophenyl)-1-pyrrolidin-1-ylethanone

C12H13BrFNO — CID 50992801

IUPAC2-(4-bromo-2-fluorophenyl)-1-pyrrolidin-1-ylethanone
SMILESO=C(Cc1ccc(Br)cc1F)N1CCCC1
InChIInChI=1S/C12H13BrFNO/c13-10-4-3-9(11(14)8-10)7-12(16)15-5-1-2-6-15/h3-4,8H,1-2,5-7H2
InChIKeyQVNYDJTUEBGABC-UHFFFAOYSA-N
MW286.14 g/mol
LogP2.75
Rot. Bonds2

About 2-(4-bromo-2-fluorophenyl)-1-pyrrolidin-1-ylethanone

2-(4-bromo-2-fluorophenyl)-1-pyrrolidin-1-ylethanone (PubChem CID 50992801) has the molecular formula C12H13BrFNO and a molecular weight of 286.14 g/mol. Its IUPAC name is 2-(4-bromo-2-fluorophenyl)-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-(4-bromo-2-fluorophenyl)-1-pyrrolidin-1-ylethanone
PubChem CID50992801
Molecular FormulaC12H13BrFNO
Molecular Weight286.14 g/mol
Exact Mass285.02
IUPAC Name2-(4-bromo-2-fluorophenyl)-1-pyrrolidin-1-ylethanone
SMILESO=C(Cc1ccc(Br)cc1F)N1CCCC1
InChIInChI=1S/C12H13BrFNO/c13-10-4-3-9(11(14)8-10)7-12(16)15-5-1-2-6-15/h3-4,8H,1-2,5-7H2
InChIKeyQVNYDJTUEBGABC-UHFFFAOYSA-N
XLogP2.75
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.14
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

2-(4-Bromo-phenyl)-1-(2-pyrrolidin-1-ylmethyl-piperidin-1-yl)-ethanone(HCl)
CID 14810967
2-(4-Bromophenyl)-1-(pyrrolidin-1-yl)ethanone
CID 669928
1-(1-Azepanyl)-2-(4-bromophenyl)ethanone
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2-(4-bromophenyl)-N-butyl-N-ethylacetamide
CID 2162219
2-(4-bromophenyl)-N-(pentan-2-yl)acetamide
CID 2905249
2-(4-bromophenyl)-N-methyl-N-[(1R,2S)-2-pyrrolidin-1-ylcyclohexyl]acetamide
CID 46877999
2-(4-bromophenyl)-N-[2-(4-fluorophenyl)ethyl]acetamide
CID 797921
2-(4-bromophenyl)-N-cyclohexyl-N-ethylacetamide
CID 884873
(4-Bromophenyl)(pyrrolidin-1-yl)methanone
CID 819718
2-(4-bromophenyl)-N-cyclopentylacetamide
CID 875826
2-(4-bromophenyl)-N-butylacetamide
CID 1728614
2-(4-bromophenyl)-N,N-dimethylacetamide
CID 4631595

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-fluorophenyl)-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-(4-bromo-2-fluorophenyl)-1-pyrrolidin-1-ylethanone (CID 50992801) is 2-(4-bromo-2-fluorophenyl)-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-(4-bromo-2-fluorophenyl)-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-(4-bromo-2-fluorophenyl)-1-pyrrolidin-1-ylethanone is O=C(Cc1ccc(Br)cc1F)N1CCCC1.
What is the InChIKey of 2-(4-bromo-2-fluorophenyl)-1-pyrrolidin-1-ylethanone?
The InChIKey is QVNYDJTUEBGABC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrFNO/c13-10-4-3-9(11(14)8-10)7-12(16)15-5-1-2-6-15/h3-4,8H,1-2,5-7H2.
What are the key properties of 2-(4-bromo-2-fluorophenyl)-1-pyrrolidin-1-ylethanone?
2-(4-bromo-2-fluorophenyl)-1-pyrrolidin-1-ylethanone has a molecular weight of 286.14 g/mol, XLogP of 2.75, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-fluorophenyl)-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 50992801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).