1-(3-bromo-4-fluorobenzoyl)-4-propan-2-ylpyrrolidin-2-one

C14H15BrFNO2 — CID 114020128

IUPAC1-(3-bromo-4-fluorobenzoyl)-4-propan-2-ylpyrrolidin-2-one
SMILESCC(C)C1CC(=O)N(C(=O)c2ccc(F)c(Br)c2)C1
InChIInChI=1S/C14H15BrFNO2/c1-8(2)10-6-13(18)17(7-10)14(19)9-3-4-12(16)11(15)5-9/h3-5,8,10H,6-7H2,1-2H3
InChIKeyCHVYJKZCCCMNEE-UHFFFAOYSA-N
MW328.18 g/mol
LogP3.23
Rot. Bonds2

About 1-(3-bromo-4-fluorobenzoyl)-4-propan-2-ylpyrrolidin-2-one

1-(3-bromo-4-fluorobenzoyl)-4-propan-2-ylpyrrolidin-2-one (PubChem CID 114020128) has the molecular formula C14H15BrFNO2 and a molecular weight of 328.18 g/mol. Its IUPAC name is 1-(3-bromo-4-fluorobenzoyl)-4-propan-2-ylpyrrolidin-2-one.

Molecular Properties

Compound Name1-(3-bromo-4-fluorobenzoyl)-4-propan-2-ylpyrrolidin-2-one
PubChem CID114020128
Molecular FormulaC14H15BrFNO2
Molecular Weight328.18 g/mol
Exact Mass327.03
IUPAC Name1-(3-bromo-4-fluorobenzoyl)-4-propan-2-ylpyrrolidin-2-one
SMILESCC(C)C1CC(=O)N(C(=O)c2ccc(F)c(Br)c2)C1
InChIInChI=1S/C14H15BrFNO2/c1-8(2)10-6-13(18)17(7-10)14(19)9-3-4-12(16)11(15)5-9/h3-5,8,10H,6-7H2,1-2H3
InChIKeyCHVYJKZCCCMNEE-UHFFFAOYSA-N
XLogP3.23
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.18
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

1-(4-bromo-3-methylbenzoyl)-4-propan-2-ylpyrrolidin-2-one
CID 104511965
1-(4-bromobenzoyl)-4-propan-2-ylpyrrolidin-2-one
CID 104511984
(3-bromo-4-fluorophenyl)-(4-propan-2-ylazepan-1-yl)methanone
CID 103707510
1-(3-chloro-4-nitrobenzoyl)-4-propan-2-ylpyrrolidin-2-one
CID 104511732
[3-(1-aminoethyl)pyrrolidin-1-yl]-(3-bromo-4-fluorophenyl)methanone
CID 113356586
[3-(1-aminoethyl)piperidin-1-yl]-(3-bromo-4-fluorophenyl)methanone
CID 86813854
1-(4-bromo-3-methylbenzoyl)-4-tert-butylpyrrolidin-2-one
CID 104511996
1-[4-(3-bromo-4-fluorobenzoyl)piperazin-1-yl]ethanone
CID 103706279
(3-bromo-4-fluorophenyl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
CID 71922611
1-(3-bromo-4-fluorobenzoyl)-2,3-dihydroquinolin-4-one
CID 107951278
(3-bromo-4-fluorophenyl)-(3-methoxy-4-methylpiperidin-1-yl)methanone
CID 102677604
(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-(3-bromo-4-fluorophenyl)methanone
CID 107956055

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-fluorobenzoyl)-4-propan-2-ylpyrrolidin-2-one?
The IUPAC name of 1-(3-bromo-4-fluorobenzoyl)-4-propan-2-ylpyrrolidin-2-one (CID 114020128) is 1-(3-bromo-4-fluorobenzoyl)-4-propan-2-ylpyrrolidin-2-one.
What is the SMILES notation for 1-(3-bromo-4-fluorobenzoyl)-4-propan-2-ylpyrrolidin-2-one?
The canonical SMILES for 1-(3-bromo-4-fluorobenzoyl)-4-propan-2-ylpyrrolidin-2-one is CC(C)C1CC(=O)N(C(=O)c2ccc(F)c(Br)c2)C1.
What is the InChIKey of 1-(3-bromo-4-fluorobenzoyl)-4-propan-2-ylpyrrolidin-2-one?
The InChIKey is CHVYJKZCCCMNEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrFNO2/c1-8(2)10-6-13(18)17(7-10)14(19)9-3-4-12(16)11(15)5-9/h3-5,8,10H,6-7H2,1-2H3.
What are the key properties of 1-(3-bromo-4-fluorobenzoyl)-4-propan-2-ylpyrrolidin-2-one?
1-(3-bromo-4-fluorobenzoyl)-4-propan-2-ylpyrrolidin-2-one has a molecular weight of 328.18 g/mol, XLogP of 3.23, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-fluorobenzoyl)-4-propan-2-ylpyrrolidin-2-one is sourced from PubChem (CID 114020128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).