1-[2-[[4-(3-bromo-2-fluorobenzoyl)morpholin-2-yl]methoxy]-5-fluorophenyl]ethanone

C20H18BrF2NO4 — CID 3311022

IUPAC1-[2-[[4-(3-bromo-2-fluorobenzoyl)morpholin-2-yl]methoxy]-5-fluorophenyl]ethanone
SMILESCC(=O)c1cc(F)ccc1OCC1CN(C(=O)c2cccc(Br)c2F)CCO1
InChIInChI=1S/C20H18BrF2NO4/c1-12(25)16-9-13(22)5-6-18(16)28-11-14-10-24(7-8-27-14)20(26)15-3-2-4-17(21)19(15)23/h2-6,9,14H,7-8,10-11H2,1H3
InChIKeyMRPKMFKNURIVKC-UHFFFAOYSA-N
MW454.27 g/mol
LogP3.85
Rot. Bonds5

About 1-[2-[[4-(3-bromo-2-fluorobenzoyl)morpholin-2-yl]methoxy]-5-fluorophenyl]ethanone

1-[2-[[4-(3-bromo-2-fluorobenzoyl)morpholin-2-yl]methoxy]-5-fluorophenyl]ethanone (PubChem CID 3311022) has the molecular formula C20H18BrF2NO4 and a molecular weight of 454.27 g/mol. Its IUPAC name is 1-[2-[[4-(3-bromo-2-fluorobenzoyl)morpholin-2-yl]methoxy]-5-fluorophenyl]ethanone.

Molecular Properties

Compound Name1-[2-[[4-(3-bromo-2-fluorobenzoyl)morpholin-2-yl]methoxy]-5-fluorophenyl]ethanone
PubChem CID3311022
Molecular FormulaC20H18BrF2NO4
Molecular Weight454.27 g/mol
Exact Mass453.04
IUPAC Name1-[2-[[4-(3-bromo-2-fluorobenzoyl)morpholin-2-yl]methoxy]-5-fluorophenyl]ethanone
SMILESCC(=O)c1cc(F)ccc1OCC1CN(C(=O)c2cccc(Br)c2F)CCO1
InChIInChI=1S/C20H18BrF2NO4/c1-12(25)16-9-13(22)5-6-18(16)28-11-14-10-24(7-8-27-14)20(26)15-3-2-4-17(21)19(15)23/h2-6,9,14H,7-8,10-11H2,1H3
InChIKeyMRPKMFKNURIVKC-UHFFFAOYSA-N
XLogP3.85
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.27
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[[4-(3-bromo-2-fluorobenzoyl)morpholin-2-yl]methoxy]-2-methylphenyl]ethanone
CID 3807377
1-[2-[[4-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrole-3-carbonyl]morpholin-2-yl]methoxy]-5-fluorophenyl]ethanone
CID 3447691
1-[2-[(2-acetyl-4-fluorophenoxy)methyl]morpholine-4-carbonyl]cyclopropane-1-carboxamide
CID 3601027
1-[2-[(2-acetyl-4-fluorophenoxy)methyl]morpholin-4-yl]-2-(4-methylphenyl)sulfonylethanone
CID 5154703
1-[2-[(2-acetyl-4-fluorophenoxy)methyl]morpholin-4-yl]-4-(2,3-dihydroindol-1-yl)butane-1,4-dione
CID 74228782
2-[[2-[(2-acetyl-4-fluorophenoxy)methyl]morpholine-4-carbonyl]amino]ethyl 2-methylprop-2-enoate
CID 3857212
[2-[(2,4-difluorophenoxy)methyl]morpholin-4-yl]-(furan-2-yl)methanone
CID 46041071
2-[(2-acetyl-4-fluorophenoxy)methyl]-N-(4-sulfamoylphenyl)morpholine-4-carbothioamide
CID 3678645
[(2R)-1-[2-[(2-acetyl-4-fluorophenoxy)methyl]morpholin-4-yl]-1-oxopropan-2-yl] N-phenylcarbamate
CID 74224503
(5-bromothiophen-2-yl)-[2-[(2,5-difluorophenoxy)methyl]morpholin-4-yl]methanone
CID 3752460
(4-chlorophenyl)-[2-[(2,4-difluorophenoxy)methyl]morpholin-4-yl]methanone
CID 46059327
1-[2-[(2-acetyl-4-fluorophenoxy)methyl]morpholin-4-yl]-3-(2-chloro-3,4-dimethoxyphenyl)prop-2-en-1-one
CID 3821360

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[4-(3-bromo-2-fluorobenzoyl)morpholin-2-yl]methoxy]-5-fluorophenyl]ethanone?
The IUPAC name of 1-[2-[[4-(3-bromo-2-fluorobenzoyl)morpholin-2-yl]methoxy]-5-fluorophenyl]ethanone (CID 3311022) is 1-[2-[[4-(3-bromo-2-fluorobenzoyl)morpholin-2-yl]methoxy]-5-fluorophenyl]ethanone.
What is the SMILES notation for 1-[2-[[4-(3-bromo-2-fluorobenzoyl)morpholin-2-yl]methoxy]-5-fluorophenyl]ethanone?
The canonical SMILES for 1-[2-[[4-(3-bromo-2-fluorobenzoyl)morpholin-2-yl]methoxy]-5-fluorophenyl]ethanone is CC(=O)c1cc(F)ccc1OCC1CN(C(=O)c2cccc(Br)c2F)CCO1.
What is the InChIKey of 1-[2-[[4-(3-bromo-2-fluorobenzoyl)morpholin-2-yl]methoxy]-5-fluorophenyl]ethanone?
The InChIKey is MRPKMFKNURIVKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrF2NO4/c1-12(25)16-9-13(22)5-6-18(16)28-11-14-10-24(7-8-27-14)20(26)15-3-2-4-17(21)19(15)23/h2-6,9,14H,7-8,10-11H2,1H3.
What are the key properties of 1-[2-[[4-(3-bromo-2-fluorobenzoyl)morpholin-2-yl]methoxy]-5-fluorophenyl]ethanone?
1-[2-[[4-(3-bromo-2-fluorobenzoyl)morpholin-2-yl]methoxy]-5-fluorophenyl]ethanone has a molecular weight of 454.27 g/mol, XLogP of 3.85, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[4-(3-bromo-2-fluorobenzoyl)morpholin-2-yl]methoxy]-5-fluorophenyl]ethanone is sourced from PubChem (CID 3311022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).