1-[(2R)-2-(3-bromo-5-fluorophenyl)pyrrolidin-1-yl]-2-(dimethylamino)ethanone

C14H18BrFN2O — CID 124616979

IUPAC1-[(2R)-2-(3-bromo-5-fluorophenyl)pyrrolidin-1-yl]-2-(dimethylamino)ethanone
SMILESCN(C)CC(=O)N1CCC[C@@H]1c1cc(F)cc(Br)c1
InChIInChI=1S/C14H18BrFN2O/c1-17(2)9-14(19)18-5-3-4-13(18)10-6-11(15)8-12(16)7-10/h6-8,13H,3-5,9H2,1-2H3/t13-/m1/s1
InChIKeyCQUXPAHUEUNQMB-CYBMUJFWSA-N
MW329.21 g/mol
LogP2.81
Rot. Bonds3

About 1-[(2R)-2-(3-bromo-5-fluorophenyl)pyrrolidin-1-yl]-2-(dimethylamino)ethanone

1-[(2R)-2-(3-bromo-5-fluorophenyl)pyrrolidin-1-yl]-2-(dimethylamino)ethanone (PubChem CID 124616979) has the molecular formula C14H18BrFN2O and a molecular weight of 329.21 g/mol. Its IUPAC name is 1-[(2R)-2-(3-bromo-5-fluorophenyl)pyrrolidin-1-yl]-2-(dimethylamino)ethanone.

Molecular Properties

Compound Name1-[(2R)-2-(3-bromo-5-fluorophenyl)pyrrolidin-1-yl]-2-(dimethylamino)ethanone
PubChem CID124616979
Molecular FormulaC14H18BrFN2O
Molecular Weight329.21 g/mol
Exact Mass328.06
IUPAC Name1-[(2R)-2-(3-bromo-5-fluorophenyl)pyrrolidin-1-yl]-2-(dimethylamino)ethanone
SMILESCN(C)CC(=O)N1CCC[C@@H]1c1cc(F)cc(Br)c1
InChIInChI=1S/C14H18BrFN2O/c1-17(2)9-14(19)18-5-3-4-13(18)10-6-11(15)8-12(16)7-10/h6-8,13H,3-5,9H2,1-2H3/t13-/m1/s1
InChIKeyCQUXPAHUEUNQMB-CYBMUJFWSA-N
XLogP2.81
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.21
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2-(3-bromo-5-fluorophenyl)pyrrolidin-1-yl]-2-methylpropan-2-amine
CID 120852117
2-(dimethylamino)-1-(2-pyridin-2-ylpyrrolidin-1-yl)ethanone
CID 73440457
1-[2-(3-bromophenyl)pyrrolidin-1-yl]butane-1,3-dione
CID 54876524
(2R)-1-[(2S)-2-(3-bromo-5-fluorophenyl)pyrrolidin-1-yl]-3-methoxypropan-2-ol
CID 124618147
tert-butyl N-[2-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]-2-oxoethyl]-N-methylcarbamate
CID 86951366
2-(dimethylamino)-1-[(2R)-2-[5-[(3-fluorophenyl)methyl]-1,3-oxazol-2-yl]pyrrolidin-1-yl]ethanone
CID 125003240
1-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]propan-1-one
CID 176931580
1-[2-(4-fluorophenyl)pyrrolidin-1-yl]butan-1-one
CID 51075833
3-amino-1-[2-(3-bromophenyl)pyrrolidin-1-yl]propan-1-one
CID 54872368
2-[[(4R)-1-(3-bromo-5-fluorobenzoyl)azepan-4-yl]-methylamino]acetic acid
CID 129399231
3-amino-1-[2-(3-bromophenyl)pyrrolidin-1-yl]propan-1-one;hydrochloride
CID 119291405
2-[(4-fluorophenyl)methyl-methylamino]-1-[2-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]ethanone
CID 90652506

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-(3-bromo-5-fluorophenyl)pyrrolidin-1-yl]-2-(dimethylamino)ethanone?
The IUPAC name of 1-[(2R)-2-(3-bromo-5-fluorophenyl)pyrrolidin-1-yl]-2-(dimethylamino)ethanone (CID 124616979) is 1-[(2R)-2-(3-bromo-5-fluorophenyl)pyrrolidin-1-yl]-2-(dimethylamino)ethanone.
What is the SMILES notation for 1-[(2R)-2-(3-bromo-5-fluorophenyl)pyrrolidin-1-yl]-2-(dimethylamino)ethanone?
The canonical SMILES for 1-[(2R)-2-(3-bromo-5-fluorophenyl)pyrrolidin-1-yl]-2-(dimethylamino)ethanone is CN(C)CC(=O)N1CCC[C@@H]1c1cc(F)cc(Br)c1.
What is the InChIKey of 1-[(2R)-2-(3-bromo-5-fluorophenyl)pyrrolidin-1-yl]-2-(dimethylamino)ethanone?
The InChIKey is CQUXPAHUEUNQMB-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H18BrFN2O/c1-17(2)9-14(19)18-5-3-4-13(18)10-6-11(15)8-12(16)7-10/h6-8,13H,3-5,9H2,1-2H3/t13-/m1/s1.
What are the key properties of 1-[(2R)-2-(3-bromo-5-fluorophenyl)pyrrolidin-1-yl]-2-(dimethylamino)ethanone?
1-[(2R)-2-(3-bromo-5-fluorophenyl)pyrrolidin-1-yl]-2-(dimethylamino)ethanone has a molecular weight of 329.21 g/mol, XLogP of 2.81, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-(3-bromo-5-fluorophenyl)pyrrolidin-1-yl]-2-(dimethylamino)ethanone is sourced from PubChem (CID 124616979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).