2-(2,6-difluoro-3-methylphenyl)-1-[2-[(2-fluorophenyl)methoxymethyl]morpholin-4-yl]ethanone

C21H22F3NO3 — CID 42691677

IUPAC2-(2,6-difluoro-3-methylphenyl)-1-[2-[(2-fluorophenyl)methoxymethyl]morpholin-4-yl]ethanone
SMILESCc1ccc(F)c(CC(=O)N2CCOC(COCc3ccccc3F)C2)c1F
InChIInChI=1S/C21H22F3NO3/c1-14-6-7-19(23)17(21(14)24)10-20(26)25-8-9-28-16(11-25)13-27-12-15-4-2-3-5-18(15)22/h2-7,16H,8-13H2,1H3
InChIKeyLBWDETHVLQPUNS-UHFFFAOYSA-N
MW393.41 g/mol
LogP3.40
Rot. Bonds6

About 2-(2,6-difluoro-3-methylphenyl)-1-[2-[(2-fluorophenyl)methoxymethyl]morpholin-4-yl]ethanone

2-(2,6-difluoro-3-methylphenyl)-1-[2-[(2-fluorophenyl)methoxymethyl]morpholin-4-yl]ethanone (PubChem CID 42691677) has the molecular formula C21H22F3NO3 and a molecular weight of 393.41 g/mol. Its IUPAC name is 2-(2,6-difluoro-3-methylphenyl)-1-[2-[(2-fluorophenyl)methoxymethyl]morpholin-4-yl]ethanone.

Molecular Properties

Compound Name2-(2,6-difluoro-3-methylphenyl)-1-[2-[(2-fluorophenyl)methoxymethyl]morpholin-4-yl]ethanone
PubChem CID42691677
Molecular FormulaC21H22F3NO3
Molecular Weight393.41 g/mol
Exact Mass393.16
IUPAC Name2-(2,6-difluoro-3-methylphenyl)-1-[2-[(2-fluorophenyl)methoxymethyl]morpholin-4-yl]ethanone
SMILESCc1ccc(F)c(CC(=O)N2CCOC(COCc3ccccc3F)C2)c1F
InChIInChI=1S/C21H22F3NO3/c1-14-6-7-19(23)17(21(14)24)10-20(26)25-8-9-28-16(11-25)13-27-12-15-4-2-3-5-18(15)22/h2-7,16H,8-13H2,1H3
InChIKeyLBWDETHVLQPUNS-UHFFFAOYSA-N
XLogP3.40
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.41
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2,6-difluoro-3-methylphenyl)-1-[2-[(2-fluorophenyl)methoxymethyl]morpholin-4-yl]ethanone?
The IUPAC name of 2-(2,6-difluoro-3-methylphenyl)-1-[2-[(2-fluorophenyl)methoxymethyl]morpholin-4-yl]ethanone (CID 42691677) is 2-(2,6-difluoro-3-methylphenyl)-1-[2-[(2-fluorophenyl)methoxymethyl]morpholin-4-yl]ethanone.
What is the SMILES notation for 2-(2,6-difluoro-3-methylphenyl)-1-[2-[(2-fluorophenyl)methoxymethyl]morpholin-4-yl]ethanone?
The canonical SMILES for 2-(2,6-difluoro-3-methylphenyl)-1-[2-[(2-fluorophenyl)methoxymethyl]morpholin-4-yl]ethanone is Cc1ccc(F)c(CC(=O)N2CCOC(COCc3ccccc3F)C2)c1F.
What is the InChIKey of 2-(2,6-difluoro-3-methylphenyl)-1-[2-[(2-fluorophenyl)methoxymethyl]morpholin-4-yl]ethanone?
The InChIKey is LBWDETHVLQPUNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3NO3/c1-14-6-7-19(23)17(21(14)24)10-20(26)25-8-9-28-16(11-25)13-27-12-15-4-2-3-5-18(15)22/h2-7,16H,8-13H2,1H3.
What are the key properties of 2-(2,6-difluoro-3-methylphenyl)-1-[2-[(2-fluorophenyl)methoxymethyl]morpholin-4-yl]ethanone?
2-(2,6-difluoro-3-methylphenyl)-1-[2-[(2-fluorophenyl)methoxymethyl]morpholin-4-yl]ethanone has a molecular weight of 393.41 g/mol, XLogP of 3.40, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-difluoro-3-methylphenyl)-1-[2-[(2-fluorophenyl)methoxymethyl]morpholin-4-yl]ethanone is sourced from PubChem (CID 42691677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).