1-[2-(bromomethyl)morpholin-4-yl]-3,3,3-trifluoropropan-1-one

C8H11BrF3NO2 — CID 81211374

IUPAC1-[2-(bromomethyl)morpholin-4-yl]-3,3,3-trifluoropropan-1-one
SMILESO=C(CC(F)(F)F)N1CCOC(CBr)C1
InChIInChI=1S/C8H11BrF3NO2/c9-4-6-5-13(1-2-15-6)7(14)3-8(10,11)12/h6H,1-5H2
InChIKeyOBXVSJCFRZAXRI-UHFFFAOYSA-N
MW290.08 g/mol
LogP1.56
Rot. Bonds2

About 1-[2-(bromomethyl)morpholin-4-yl]-3,3,3-trifluoropropan-1-one

1-[2-(bromomethyl)morpholin-4-yl]-3,3,3-trifluoropropan-1-one (PubChem CID 81211374) has the molecular formula C8H11BrF3NO2 and a molecular weight of 290.08 g/mol. Its IUPAC name is 1-[2-(bromomethyl)morpholin-4-yl]-3,3,3-trifluoropropan-1-one.

Molecular Properties

Compound Name1-[2-(bromomethyl)morpholin-4-yl]-3,3,3-trifluoropropan-1-one
PubChem CID81211374
Molecular FormulaC8H11BrF3NO2
Molecular Weight290.08 g/mol
Exact Mass288.99
IUPAC Name1-[2-(bromomethyl)morpholin-4-yl]-3,3,3-trifluoropropan-1-one
SMILESO=C(CC(F)(F)F)N1CCOC(CBr)C1
InChIInChI=1S/C8H11BrF3NO2/c9-4-6-5-13(1-2-15-6)7(14)3-8(10,11)12/h6H,1-5H2
InChIKeyOBXVSJCFRZAXRI-UHFFFAOYSA-N
XLogP1.56
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.08
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[2-(bromomethyl)morpholin-4-yl]-3,3,3-trifluoropropan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-(bromomethyl)morpholin-4-yl]-2-[(2-methylpropan-2-yl)oxy]ethanone
CID 112604041
1-[2-(bromomethyl)morpholin-4-yl]-2,2-dimethylpropan-1-one
CID 81211878
1-[2-(bromomethyl)morpholin-4-yl]-3-methylpentan-1-one
CID 114876906
2-bromo-1-[2-(hydroxymethyl)morpholin-4-yl]ethanone
CID 81203713
1-[2-(bromomethyl)morpholin-4-yl]-2-(4-methylphenyl)ethanone
CID 81210723
3,3,3-trifluoro-1-[(2R)-2-[(3-methoxyphenyl)methyl]morpholin-4-yl]propan-1-one
CID 42189451
[2-(bromomethyl)morpholin-4-yl]-[4-(trifluoromethoxy)phenyl]methanone
CID 116629329
2-[4-[3-(2,2,2-trifluoroethoxy)propanoyl]morpholin-2-yl]acetic acid
CID 66435738
[2-(bromomethyl)morpholin-4-yl]-(1,4-dioxan-2-yl)methanone
CID 81211074
1-(3-chloropyrrolidin-1-yl)-3,3,3-trifluoropropan-1-one
CID 63397799
[2-(bromomethyl)morpholin-4-yl]-pyrimidin-5-ylmethanone
CID 102922742
[2-(bromomethyl)morpholin-4-yl]-(4-chlorophenyl)methanone
CID 81211077

Frequently Asked Questions

What is the IUPAC name of 1-[2-(bromomethyl)morpholin-4-yl]-3,3,3-trifluoropropan-1-one?
The IUPAC name of 1-[2-(bromomethyl)morpholin-4-yl]-3,3,3-trifluoropropan-1-one (CID 81211374) is 1-[2-(bromomethyl)morpholin-4-yl]-3,3,3-trifluoropropan-1-one.
What is the SMILES notation for 1-[2-(bromomethyl)morpholin-4-yl]-3,3,3-trifluoropropan-1-one?
The canonical SMILES for 1-[2-(bromomethyl)morpholin-4-yl]-3,3,3-trifluoropropan-1-one is O=C(CC(F)(F)F)N1CCOC(CBr)C1.
What is the InChIKey of 1-[2-(bromomethyl)morpholin-4-yl]-3,3,3-trifluoropropan-1-one?
The InChIKey is OBXVSJCFRZAXRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BrF3NO2/c9-4-6-5-13(1-2-15-6)7(14)3-8(10,11)12/h6H,1-5H2.
What are the key properties of 1-[2-(bromomethyl)morpholin-4-yl]-3,3,3-trifluoropropan-1-one?
1-[2-(bromomethyl)morpholin-4-yl]-3,3,3-trifluoropropan-1-one has a molecular weight of 290.08 g/mol, XLogP of 1.56, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(bromomethyl)morpholin-4-yl]-3,3,3-trifluoropropan-1-one is sourced from PubChem (CID 81211374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).