N-[1-(4-bromo-2-fluorobenzoyl)pyrrolidin-3-yl]acetamide

C13H14BrFN2O2 — CID 113402341

IUPACN-[1-(4-bromo-2-fluorobenzoyl)pyrrolidin-3-yl]acetamide
SMILESCC(=O)NC1CCN(C(=O)c2ccc(Br)cc2F)C1
InChIInChI=1S/C13H14BrFN2O2/c1-8(18)16-10-4-5-17(7-10)13(19)11-3-2-9(14)6-12(11)15/h2-3,6,10H,4-5,7H2,1H3,(H,16,18)
InChIKeyOQYXMCWGJPFAQU-UHFFFAOYSA-N
MW329.17 g/mol
LogP1.94
Rot. Bonds2

About N-[1-(4-bromo-2-fluorobenzoyl)pyrrolidin-3-yl]acetamide

N-[1-(4-bromo-2-fluorobenzoyl)pyrrolidin-3-yl]acetamide (PubChem CID 113402341) has the molecular formula C13H14BrFN2O2 and a molecular weight of 329.17 g/mol. Its IUPAC name is N-[1-(4-bromo-2-fluorobenzoyl)pyrrolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-[1-(4-bromo-2-fluorobenzoyl)pyrrolidin-3-yl]acetamide
PubChem CID113402341
Molecular FormulaC13H14BrFN2O2
Molecular Weight329.17 g/mol
Exact Mass328.02
IUPAC NameN-[1-(4-bromo-2-fluorobenzoyl)pyrrolidin-3-yl]acetamide
SMILESCC(=O)NC1CCN(C(=O)c2ccc(Br)cc2F)C1
InChIInChI=1S/C13H14BrFN2O2/c1-8(18)16-10-4-5-17(7-10)13(19)11-3-2-9(14)6-12(11)15/h2-3,6,10H,4-5,7H2,1H3,(H,16,18)
InChIKeyOQYXMCWGJPFAQU-UHFFFAOYSA-N
XLogP1.94
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.17
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(4-bromo-2-fluorophenyl)-(3-hydroxypyrrolidin-1-yl)methanone
CID 62918089
(3S)-1-(4-bromo-2-fluorobenzoyl)pyrrolidine-3-carboxylic acid
CID 94917320
(4-amino-3-methylpiperidin-1-yl)-(4-bromo-2-fluorophenyl)methanone
CID 79879444
(4-bromo-2-fluorophenyl)-[4-[(dimethylamino)methyl]piperidin-1-yl]methanone
CID 60954864
(4-bromo-2-fluorophenyl)-(3,4-dimethylpiperazin-1-yl)methanone
CID 55215467
N-[1-(5-amino-2,4-difluorobenzoyl)piperidin-3-yl]acetamide
CID 61108163
(5-bromo-2-fluorophenyl)-[4-(methylamino)piperidin-1-yl]methanone
CID 119561523
N-[(3S)-1-(3-fluorobenzoyl)pyrrolidin-3-yl]acetamide
CID 95051606
N-[(3R)-1-(3-fluorobenzoyl)pyrrolidin-3-yl]acetamide
CID 95051605
(4-bromo-2-fluorophenyl)-[3-[(propan-2-ylamino)methyl]piperidin-1-yl]methanone
CID 63241370
(4-bromo-2-fluorophenyl)-(2,6-dimethylmorpholin-4-yl)methanone
CID 17446861
(2-bromo-4-fluorophenyl)-[3-(methylamino)pyrrolidin-1-yl]methanone;hydrochloride
CID 119413824

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-bromo-2-fluorobenzoyl)pyrrolidin-3-yl]acetamide?
The IUPAC name of N-[1-(4-bromo-2-fluorobenzoyl)pyrrolidin-3-yl]acetamide (CID 113402341) is N-[1-(4-bromo-2-fluorobenzoyl)pyrrolidin-3-yl]acetamide.
What is the SMILES notation for N-[1-(4-bromo-2-fluorobenzoyl)pyrrolidin-3-yl]acetamide?
The canonical SMILES for N-[1-(4-bromo-2-fluorobenzoyl)pyrrolidin-3-yl]acetamide is CC(=O)NC1CCN(C(=O)c2ccc(Br)cc2F)C1.
What is the InChIKey of N-[1-(4-bromo-2-fluorobenzoyl)pyrrolidin-3-yl]acetamide?
The InChIKey is OQYXMCWGJPFAQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrFN2O2/c1-8(18)16-10-4-5-17(7-10)13(19)11-3-2-9(14)6-12(11)15/h2-3,6,10H,4-5,7H2,1H3,(H,16,18).
What are the key properties of N-[1-(4-bromo-2-fluorobenzoyl)pyrrolidin-3-yl]acetamide?
N-[1-(4-bromo-2-fluorobenzoyl)pyrrolidin-3-yl]acetamide has a molecular weight of 329.17 g/mol, XLogP of 1.94, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-bromo-2-fluorobenzoyl)pyrrolidin-3-yl]acetamide is sourced from PubChem (CID 113402341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).