1-(4-bromophenyl)-5,5,5-trifluoro-2-(2-oxopyrrolidin-1-yl)pentane-1,4-dione

C15H13BrF3NO3 — CID 135033226

IUPAC1-(4-bromophenyl)-5,5,5-trifluoro-2-(2-oxopyrrolidin-1-yl)pentane-1,4-dione
SMILESO=C(c1ccc(Br)cc1)C(CC(=O)C(F)(F)F)N1CCCC1=O
InChIInChI=1S/C15H13BrF3NO3/c16-10-5-3-9(4-6-10)14(23)11(8-12(21)15(17,18)19)20-7-1-2-13(20)22/h3-6,11H,1-2,7-8H2
InChIKeyRNZVMMZKWLJKJK-UHFFFAOYSA-N
MW392.17 g/mol
LogP3.14
Rot. Bonds5

About 1-(4-bromophenyl)-5,5,5-trifluoro-2-(2-oxopyrrolidin-1-yl)pentane-1,4-dione

1-(4-bromophenyl)-5,5,5-trifluoro-2-(2-oxopyrrolidin-1-yl)pentane-1,4-dione (PubChem CID 135033226) has the molecular formula C15H13BrF3NO3 and a molecular weight of 392.17 g/mol. Its IUPAC name is 1-(4-bromophenyl)-5,5,5-trifluoro-2-(2-oxopyrrolidin-1-yl)pentane-1,4-dione.

Molecular Properties

Compound Name1-(4-bromophenyl)-5,5,5-trifluoro-2-(2-oxopyrrolidin-1-yl)pentane-1,4-dione
PubChem CID135033226
Molecular FormulaC15H13BrF3NO3
Molecular Weight392.17 g/mol
Exact Mass391.00
IUPAC Name1-(4-bromophenyl)-5,5,5-trifluoro-2-(2-oxopyrrolidin-1-yl)pentane-1,4-dione
SMILESO=C(c1ccc(Br)cc1)C(CC(=O)C(F)(F)F)N1CCCC1=O
InChIInChI=1S/C15H13BrF3NO3/c16-10-5-3-9(4-6-10)14(23)11(8-12(21)15(17,18)19)20-7-1-2-13(20)22/h3-6,11H,1-2,7-8H2
InChIKeyRNZVMMZKWLJKJK-UHFFFAOYSA-N
XLogP3.14
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.17
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(Pyrrolidin-1-yl)-1-(4-bromophenyl)pentan-1-one
CID 11220599
3-(4-Bromophenyl)-1-[2-(2,4-difluorophenyl)-2-oxoethyl]-3-methylpyrrolidine-2,5-dione
CID 155535755
3-(4-Bromophenyl)-1-[2-(2,4-difluorophenyl)-2-oxoethyl]-3-methylpyrrolidin-2-one
CID 155543903
1-(4-Bromophenyl)-2-(piperidin-1-YL)ethane-1,2-dione
CID 71497946
1-(4-Bromophenyl)-2-pyrrolidin-1-ylethane-1,2-dione
CID 72014161
4-(4-Bromophenyl)-N,N-dibutyl-2,4-dioxobutanamide
CID 360359
1-(2-Benzoylpyrrolidin-1-yl)-2,2,2-trifluoroethanone
CID 5306473
2-(Pyrrolidin-1-yl)-1-(4-bromophenyl)pentan-1-one hydrochloride
CID 11515769
4-Bromo-alpha-ppp
CID 43227588
2,2,2-Trifluoro-1-(4-(4-bromobenzoyl)piperidin-1-yl)ethanone
CID 11824636
1-Acetyl-4-(4-bromo-2-fluorobenzoyl)piperidine
CID 14032496
1-Acetyl-5-(4-bromophenyl)-3-[2-(trifluoromethyl)benzoyl]pyrrolidin-2-one
CID 58915271

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-5,5,5-trifluoro-2-(2-oxopyrrolidin-1-yl)pentane-1,4-dione?
The IUPAC name of 1-(4-bromophenyl)-5,5,5-trifluoro-2-(2-oxopyrrolidin-1-yl)pentane-1,4-dione (CID 135033226) is 1-(4-bromophenyl)-5,5,5-trifluoro-2-(2-oxopyrrolidin-1-yl)pentane-1,4-dione.
What is the SMILES notation for 1-(4-bromophenyl)-5,5,5-trifluoro-2-(2-oxopyrrolidin-1-yl)pentane-1,4-dione?
The canonical SMILES for 1-(4-bromophenyl)-5,5,5-trifluoro-2-(2-oxopyrrolidin-1-yl)pentane-1,4-dione is O=C(c1ccc(Br)cc1)C(CC(=O)C(F)(F)F)N1CCCC1=O.
What is the InChIKey of 1-(4-bromophenyl)-5,5,5-trifluoro-2-(2-oxopyrrolidin-1-yl)pentane-1,4-dione?
The InChIKey is RNZVMMZKWLJKJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrF3NO3/c16-10-5-3-9(4-6-10)14(23)11(8-12(21)15(17,18)19)20-7-1-2-13(20)22/h3-6,11H,1-2,7-8H2.
What are the key properties of 1-(4-bromophenyl)-5,5,5-trifluoro-2-(2-oxopyrrolidin-1-yl)pentane-1,4-dione?
1-(4-bromophenyl)-5,5,5-trifluoro-2-(2-oxopyrrolidin-1-yl)pentane-1,4-dione has a molecular weight of 392.17 g/mol, XLogP of 3.14, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-5,5,5-trifluoro-2-(2-oxopyrrolidin-1-yl)pentane-1,4-dione is sourced from PubChem (CID 135033226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).