3-bromo-1-(4,4,4-trifluorobutyl)pyrrolidin-2-one

C8H11BrF3NO — CID 115522365

IUPAC3-bromo-1-(4,4,4-trifluorobutyl)pyrrolidin-2-one
SMILESO=C1C(Br)CCN1CCCC(F)(F)F
InChIInChI=1S/C8H11BrF3NO/c9-6-2-5-13(7(6)14)4-1-3-8(10,11)12/h6H,1-5H2
InChIKeyCFSJPYOCDYAIQX-UHFFFAOYSA-N
MW274.08 g/mol
LogP2.32
Rot. Bonds3

About 3-bromo-1-(4,4,4-trifluorobutyl)pyrrolidin-2-one

3-bromo-1-(4,4,4-trifluorobutyl)pyrrolidin-2-one (PubChem CID 115522365) has the molecular formula C8H11BrF3NO and a molecular weight of 274.08 g/mol. Its IUPAC name is 3-bromo-1-(4,4,4-trifluorobutyl)pyrrolidin-2-one.

Molecular Properties

Compound Name3-bromo-1-(4,4,4-trifluorobutyl)pyrrolidin-2-one
PubChem CID115522365
Molecular FormulaC8H11BrF3NO
Molecular Weight274.08 g/mol
Exact Mass273.00
IUPAC Name3-bromo-1-(4,4,4-trifluorobutyl)pyrrolidin-2-one
SMILESO=C1C(Br)CCN1CCCC(F)(F)F
InChIInChI=1S/C8H11BrF3NO/c9-6-2-5-13(7(6)14)4-1-3-8(10,11)12/h6H,1-5H2
InChIKeyCFSJPYOCDYAIQX-UHFFFAOYSA-N
XLogP2.32
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.08
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-1-(5-methylhexyl)pyrrolidin-2-one
CID 115326986
(3R)-3-bromo-1-ethylpyrrolidin-2-one
CID 86332494
3-tert-butyl-1-(5,5,5-trifluoropentyl)-1,4-diazepane-2,5-dione
CID 115522542
3-bromo-1-(2-propan-2-yloxyethyl)pyrrolidin-2-one
CID 104766118
N-[2-(3-bromo-2-oxopyrrolidin-1-yl)ethyl]acetamide
CID 63789994
2-(3-bromo-2-oxopyrrolidin-1-yl)ethylurea
CID 83115540
methyl 3-[(3S)-3-bromo-2-oxopyrrolidin-1-yl]propanoate
CID 124508781
2-(5,5,5-trifluoropentyl)-4,7,8,9,10,10a-hexahydro-3H-pyrido[1,2-a][1,4]diazepine-1,5-dione
CID 115522556
3-bromo-1-hex-5-ynylpiperidin-2-one
CID 106211576
3-bromo-1-(2-ethyl-2-hydroxybutyl)pyrrolidin-2-one
CID 65114843
3-bromo-1-(2,3-dimethylbutyl)pyrrolidin-2-one
CID 64584028
3-tert-butyl-1-(3,3,3-trifluoropropyl)-1,4-diazepane-2,5-dione
CID 64883620

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-(4,4,4-trifluorobutyl)pyrrolidin-2-one?
The IUPAC name of 3-bromo-1-(4,4,4-trifluorobutyl)pyrrolidin-2-one (CID 115522365) is 3-bromo-1-(4,4,4-trifluorobutyl)pyrrolidin-2-one.
What is the SMILES notation for 3-bromo-1-(4,4,4-trifluorobutyl)pyrrolidin-2-one?
The canonical SMILES for 3-bromo-1-(4,4,4-trifluorobutyl)pyrrolidin-2-one is O=C1C(Br)CCN1CCCC(F)(F)F.
What is the InChIKey of 3-bromo-1-(4,4,4-trifluorobutyl)pyrrolidin-2-one?
The InChIKey is CFSJPYOCDYAIQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BrF3NO/c9-6-2-5-13(7(6)14)4-1-3-8(10,11)12/h6H,1-5H2.
What are the key properties of 3-bromo-1-(4,4,4-trifluorobutyl)pyrrolidin-2-one?
3-bromo-1-(4,4,4-trifluorobutyl)pyrrolidin-2-one has a molecular weight of 274.08 g/mol, XLogP of 2.32, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-(4,4,4-trifluorobutyl)pyrrolidin-2-one is sourced from PubChem (CID 115522365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).