1-[3-(bromomethyl)morpholin-4-yl]-2-(2,2,2-trifluoroethoxy)ethanone

C9H13BrF3NO3 — CID 103212798

IUPAC1-[3-(bromomethyl)morpholin-4-yl]-2-(2,2,2-trifluoroethoxy)ethanone
SMILESO=C(COCC(F)(F)F)N1CCOCC1CBr
InChIInChI=1S/C9H13BrF3NO3/c10-3-7-4-16-2-1-14(7)8(15)5-17-6-9(11,12)13/h7H,1-6H2
InChIKeyDSNUHGQTSLUUBW-UHFFFAOYSA-N
MW320.11 g/mol
LogP1.19
Rot. Bonds4

About 1-[3-(bromomethyl)morpholin-4-yl]-2-(2,2,2-trifluoroethoxy)ethanone

1-[3-(bromomethyl)morpholin-4-yl]-2-(2,2,2-trifluoroethoxy)ethanone (PubChem CID 103212798) has the molecular formula C9H13BrF3NO3 and a molecular weight of 320.11 g/mol. Its IUPAC name is 1-[3-(bromomethyl)morpholin-4-yl]-2-(2,2,2-trifluoroethoxy)ethanone.

Molecular Properties

Compound Name1-[3-(bromomethyl)morpholin-4-yl]-2-(2,2,2-trifluoroethoxy)ethanone
PubChem CID103212798
Molecular FormulaC9H13BrF3NO3
Molecular Weight320.11 g/mol
Exact Mass319.00
IUPAC Name1-[3-(bromomethyl)morpholin-4-yl]-2-(2,2,2-trifluoroethoxy)ethanone
SMILESO=C(COCC(F)(F)F)N1CCOCC1CBr
InChIInChI=1S/C9H13BrF3NO3/c10-3-7-4-16-2-1-14(7)8(15)5-17-6-9(11,12)13/h7H,1-6H2
InChIKeyDSNUHGQTSLUUBW-UHFFFAOYSA-N
XLogP1.19
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.11
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(bromomethyl)pyrrolidin-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone
CID 103212279
1-[(3S)-3-[(1S,2S)-2-hydroxycyclopentyl]morpholin-4-yl]-2-(2,2,2-trifluoroethoxy)ethanone
CID 129345663
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-[2-(aminomethyl)azepan-1-yl]-2-(2,2,2-trifluoroethoxy)ethanone
CID 103213013
1-[(4S)-4-benzyl-1,3-oxazolidin-3-yl]-2-(2,2,2-trifluoroethoxy)ethanone
CID 151312894
1-[(3R)-3-[(dimethylamino)methyl]morpholin-4-yl]-2-ethoxyethanone
CID 97040273
5-bromo-1-(3-ethylmorpholin-4-yl)pentan-1-one
CID 107908453
1-[3-[(dimethylamino)methyl]morpholin-4-yl]-2-ethoxyethanone;formic acid
CID 71785884
1-(2,3-dimethylpiperazin-1-yl)-2-(2,2,2-trifluoroethoxy)ethanone;hydrochloride
CID 120572583
[3-(bromomethyl)morpholin-4-yl]-(2-fluoro-6-hydroxyphenyl)methanone
CID 107017010

Frequently Asked Questions

What is the IUPAC name of 1-[3-(bromomethyl)morpholin-4-yl]-2-(2,2,2-trifluoroethoxy)ethanone?
The IUPAC name of 1-[3-(bromomethyl)morpholin-4-yl]-2-(2,2,2-trifluoroethoxy)ethanone (CID 103212798) is 1-[3-(bromomethyl)morpholin-4-yl]-2-(2,2,2-trifluoroethoxy)ethanone.
What is the SMILES notation for 1-[3-(bromomethyl)morpholin-4-yl]-2-(2,2,2-trifluoroethoxy)ethanone?
The canonical SMILES for 1-[3-(bromomethyl)morpholin-4-yl]-2-(2,2,2-trifluoroethoxy)ethanone is O=C(COCC(F)(F)F)N1CCOCC1CBr.
What is the InChIKey of 1-[3-(bromomethyl)morpholin-4-yl]-2-(2,2,2-trifluoroethoxy)ethanone?
The InChIKey is DSNUHGQTSLUUBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrF3NO3/c10-3-7-4-16-2-1-14(7)8(15)5-17-6-9(11,12)13/h7H,1-6H2.
What are the key properties of 1-[3-(bromomethyl)morpholin-4-yl]-2-(2,2,2-trifluoroethoxy)ethanone?
1-[3-(bromomethyl)morpholin-4-yl]-2-(2,2,2-trifluoroethoxy)ethanone has a molecular weight of 320.11 g/mol, XLogP of 1.19, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(bromomethyl)morpholin-4-yl]-2-(2,2,2-trifluoroethoxy)ethanone is sourced from PubChem (CID 103212798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).