1-[4-[[4-(3-bromo-2-fluorobenzoyl)morpholin-2-yl]methoxy]-2-methylphenyl]ethanone

C21H21BrFNO4 — CID 3807377

IUPAC1-[4-[[4-(3-bromo-2-fluorobenzoyl)morpholin-2-yl]methoxy]-2-methylphenyl]ethanone
SMILESCC(=O)c1ccc(OCC2CN(C(=O)c3cccc(Br)c3F)CCO2)cc1C
InChIInChI=1S/C21H21BrFNO4/c1-13-10-15(6-7-17(13)14(2)25)28-12-16-11-24(8-9-27-16)21(26)18-4-3-5-19(22)20(18)23/h3-7,10,16H,8-9,11-12H2,1-2H3
InChIKeyCAXGWJKHCSKMTF-UHFFFAOYSA-N
MW450.30 g/mol
LogP4.02
Rot. Bonds5

About 1-[4-[[4-(3-bromo-2-fluorobenzoyl)morpholin-2-yl]methoxy]-2-methylphenyl]ethanone

1-[4-[[4-(3-bromo-2-fluorobenzoyl)morpholin-2-yl]methoxy]-2-methylphenyl]ethanone (PubChem CID 3807377) has the molecular formula C21H21BrFNO4 and a molecular weight of 450.30 g/mol. Its IUPAC name is 1-[4-[[4-(3-bromo-2-fluorobenzoyl)morpholin-2-yl]methoxy]-2-methylphenyl]ethanone.

Molecular Properties

Compound Name1-[4-[[4-(3-bromo-2-fluorobenzoyl)morpholin-2-yl]methoxy]-2-methylphenyl]ethanone
PubChem CID3807377
Molecular FormulaC21H21BrFNO4
Molecular Weight450.30 g/mol
Exact Mass449.06
IUPAC Name1-[4-[[4-(3-bromo-2-fluorobenzoyl)morpholin-2-yl]methoxy]-2-methylphenyl]ethanone
SMILESCC(=O)c1ccc(OCC2CN(C(=O)c3cccc(Br)c3F)CCO2)cc1C
InChIInChI=1S/C21H21BrFNO4/c1-13-10-15(6-7-17(13)14(2)25)28-12-16-11-24(8-9-27-16)21(26)18-4-3-5-19(22)20(18)23/h3-7,10,16H,8-9,11-12H2,1-2H3
InChIKeyCAXGWJKHCSKMTF-UHFFFAOYSA-N
XLogP4.02
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.30
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[4-[[4-(3-bromo-2-fluorobenzoyl)morpholin-2-yl]methoxy]-2-methylphenyl]ethanone with MolForge

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Related Compounds

1-[2-[[4-(3-bromo-2-fluorobenzoyl)morpholin-2-yl]methoxy]-5-fluorophenyl]ethanone
CID 3311022
1-[4-[[4-(1H-indole-3-carbonyl)morpholin-2-yl]methoxy]-2-methylphenyl]ethanone
CID 3840261
1-[2-fluoro-4-[[4-(3-methylfuran-2-carbonyl)morpholin-2-yl]methoxy]phenyl]ethanone
CID 3518371
1-[4-[[4-(3-ethoxythiophene-2-carbonyl)morpholin-2-yl]methoxy]-2-methylphenyl]ethanone
CID 3559114
1-[2-[(4-acetyl-3-methylphenoxy)methyl]morpholin-4-yl]-2-fluoren-9-ylideneethanone
CID 3790394
1-[2-[(4-acetyl-3-methylphenoxy)methyl]morpholine-4-carbonyl]cyclopropane-1-carboxamide
CID 3694705
[2-[(3,4-difluorophenoxy)methyl]morpholin-4-yl]-(2,4-difluorophenyl)methanone
CID 71955615
(3-bromo-2-methylphenyl)-[2-[[4-(1,2,4-triazol-1-yl)phenoxy]methyl]morpholin-4-yl]methanone
CID 3860035
1-[2-fluoro-4-[[4-(3-methyl-1H-indene-2-carbonyl)morpholin-2-yl]methoxy]phenyl]ethanone
CID 3820439
1-[4-[[4-[3-chloro-2-fluoro-5-(trifluoromethyl)benzoyl]morpholin-2-yl]methoxy]-2-fluorophenyl]ethanone
CID 3842107
1-[4-[[4-[(5-bromofuran-2-yl)methyl]morpholin-2-yl]methoxy]-2-methylphenyl]ethanone
CID 74224273
(2-fluoro-3-pyridinyl)-[2-[(6-methyl-3-pyridinyl)oxymethyl]morpholin-4-yl]methanone
CID 5016333

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-(3-bromo-2-fluorobenzoyl)morpholin-2-yl]methoxy]-2-methylphenyl]ethanone?
The IUPAC name of 1-[4-[[4-(3-bromo-2-fluorobenzoyl)morpholin-2-yl]methoxy]-2-methylphenyl]ethanone (CID 3807377) is 1-[4-[[4-(3-bromo-2-fluorobenzoyl)morpholin-2-yl]methoxy]-2-methylphenyl]ethanone.
What is the SMILES notation for 1-[4-[[4-(3-bromo-2-fluorobenzoyl)morpholin-2-yl]methoxy]-2-methylphenyl]ethanone?
The canonical SMILES for 1-[4-[[4-(3-bromo-2-fluorobenzoyl)morpholin-2-yl]methoxy]-2-methylphenyl]ethanone is CC(=O)c1ccc(OCC2CN(C(=O)c3cccc(Br)c3F)CCO2)cc1C.
What is the InChIKey of 1-[4-[[4-(3-bromo-2-fluorobenzoyl)morpholin-2-yl]methoxy]-2-methylphenyl]ethanone?
The InChIKey is CAXGWJKHCSKMTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrFNO4/c1-13-10-15(6-7-17(13)14(2)25)28-12-16-11-24(8-9-27-16)21(26)18-4-3-5-19(22)20(18)23/h3-7,10,16H,8-9,11-12H2,1-2H3.
What are the key properties of 1-[4-[[4-(3-bromo-2-fluorobenzoyl)morpholin-2-yl]methoxy]-2-methylphenyl]ethanone?
1-[4-[[4-(3-bromo-2-fluorobenzoyl)morpholin-2-yl]methoxy]-2-methylphenyl]ethanone has a molecular weight of 450.30 g/mol, XLogP of 4.02, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-(3-bromo-2-fluorobenzoyl)morpholin-2-yl]methoxy]-2-methylphenyl]ethanone is sourced from PubChem (CID 3807377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).