1-[2-(bromomethyl)pyrrolidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone

C9H13BrF3NO2 — CID 103212279

IUPAC1-[2-(bromomethyl)pyrrolidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone
SMILESO=C(COCC(F)(F)F)N1CCCC1CBr
InChIInChI=1S/C9H13BrF3NO2/c10-4-7-2-1-3-14(7)8(15)5-16-6-9(11,12)13/h7H,1-6H2
InChIKeyGABNKHRQIRQDBK-UHFFFAOYSA-N
MW304.11 g/mol
LogP1.95
Rot. Bonds4

About 1-[2-(bromomethyl)pyrrolidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone

1-[2-(bromomethyl)pyrrolidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone (PubChem CID 103212279) has the molecular formula C9H13BrF3NO2 and a molecular weight of 304.11 g/mol. Its IUPAC name is 1-[2-(bromomethyl)pyrrolidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone.

Molecular Properties

Compound Name1-[2-(bromomethyl)pyrrolidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone
PubChem CID103212279
Molecular FormulaC9H13BrF3NO2
Molecular Weight304.11 g/mol
Exact Mass303.01
IUPAC Name1-[2-(bromomethyl)pyrrolidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone
SMILESO=C(COCC(F)(F)F)N1CCCC1CBr
InChIInChI=1S/C9H13BrF3NO2/c10-4-7-2-1-3-14(7)8(15)5-16-6-9(11,12)13/h7H,1-6H2
InChIKeyGABNKHRQIRQDBK-UHFFFAOYSA-N
XLogP1.95
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.11
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone
CID 104956182
1-[2-(chloromethyl)piperidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone
CID 103212144
1-[2-(aminomethyl)piperidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone
CID 113265479
1-[3-(bromomethyl)morpholin-4-yl]-2-(2,2,2-trifluoroethoxy)ethanone
CID 103212798
1-[2-(aminomethyl)azepan-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone
CID 103213013
1-[(2R)-2-[(1R,2R)-2-hydroxycyclohexyl]pyrrolidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone
CID 129447529
2-[2-oxo-2-[2-(trifluoromethyl)pyrrolidin-1-yl]ethoxy]-1-[2-(trifluoromethyl)pyrrolidin-1-yl]ethanone
CID 142792132
1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-(2-methoxyethoxy)ethanone
CID 66261434
1-[2-(bromomethyl)pyrrolidin-1-yl]hexan-1-one
CID 80678062
2-(2-aminoethoxy)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 107217978
1-[(2S)-2-(aminomethyl)pyrrolidin-1-yl]-2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethanone
CID 124700114
1-[(2R)-2-(aminomethyl)pyrrolidin-1-yl]-2-[2-(2,2,2-trifluoroethoxy)phenoxy]ethanone
CID 124702251

Frequently Asked Questions

What is the IUPAC name of 1-[2-(bromomethyl)pyrrolidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone?
The IUPAC name of 1-[2-(bromomethyl)pyrrolidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone (CID 103212279) is 1-[2-(bromomethyl)pyrrolidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone.
What is the SMILES notation for 1-[2-(bromomethyl)pyrrolidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone?
The canonical SMILES for 1-[2-(bromomethyl)pyrrolidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone is O=C(COCC(F)(F)F)N1CCCC1CBr.
What is the InChIKey of 1-[2-(bromomethyl)pyrrolidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone?
The InChIKey is GABNKHRQIRQDBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrF3NO2/c10-4-7-2-1-3-14(7)8(15)5-16-6-9(11,12)13/h7H,1-6H2.
What are the key properties of 1-[2-(bromomethyl)pyrrolidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone?
1-[2-(bromomethyl)pyrrolidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone has a molecular weight of 304.11 g/mol, XLogP of 1.95, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(bromomethyl)pyrrolidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone is sourced from PubChem (CID 103212279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).