1-(3,3-dimethylmorpholin-4-yl)-3-(4-fluorophenyl)-5-methylhexan-1-one

C19H28FNO2 — CID 110353781

IUPAC1-(3,3-dimethylmorpholin-4-yl)-3-(4-fluorophenyl)-5-methylhexan-1-one
SMILESCC(C)CC(CC(=O)N1CCOCC1(C)C)c1ccc(F)cc1
InChIInChI=1S/C19H28FNO2/c1-14(2)11-16(15-5-7-17(20)8-6-15)12-18(22)21-9-10-23-13-19(21,3)4/h5-8,14,16H,9-13H2,1-4H3
InChIKeyWVRRROGMZIRAPH-UHFFFAOYSA-N
MW321.44 g/mol
LogP3.98
Rot. Bonds5

About 1-(3,3-dimethylmorpholin-4-yl)-3-(4-fluorophenyl)-5-methylhexan-1-one

1-(3,3-dimethylmorpholin-4-yl)-3-(4-fluorophenyl)-5-methylhexan-1-one (PubChem CID 110353781) has the molecular formula C19H28FNO2 and a molecular weight of 321.44 g/mol. Its IUPAC name is 1-(3,3-dimethylmorpholin-4-yl)-3-(4-fluorophenyl)-5-methylhexan-1-one.

Molecular Properties

Compound Name1-(3,3-dimethylmorpholin-4-yl)-3-(4-fluorophenyl)-5-methylhexan-1-one
PubChem CID110353781
Molecular FormulaC19H28FNO2
Molecular Weight321.44 g/mol
Exact Mass321.21
IUPAC Name1-(3,3-dimethylmorpholin-4-yl)-3-(4-fluorophenyl)-5-methylhexan-1-one
SMILESCC(C)CC(CC(=O)N1CCOCC1(C)C)c1ccc(F)cc1
InChIInChI=1S/C19H28FNO2/c1-14(2)11-16(15-5-7-17(20)8-6-15)12-18(22)21-9-10-23-13-19(21,3)4/h5-8,14,16H,9-13H2,1-4H3
InChIKeyWVRRROGMZIRAPH-UHFFFAOYSA-N
XLogP3.98
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.44
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dimethylmorpholin-4-yl)-3-(4-fluorophenyl)-5-methylhexan-1-one?
The IUPAC name of 1-(3,3-dimethylmorpholin-4-yl)-3-(4-fluorophenyl)-5-methylhexan-1-one (CID 110353781) is 1-(3,3-dimethylmorpholin-4-yl)-3-(4-fluorophenyl)-5-methylhexan-1-one.
What is the SMILES notation for 1-(3,3-dimethylmorpholin-4-yl)-3-(4-fluorophenyl)-5-methylhexan-1-one?
The canonical SMILES for 1-(3,3-dimethylmorpholin-4-yl)-3-(4-fluorophenyl)-5-methylhexan-1-one is CC(C)CC(CC(=O)N1CCOCC1(C)C)c1ccc(F)cc1.
What is the InChIKey of 1-(3,3-dimethylmorpholin-4-yl)-3-(4-fluorophenyl)-5-methylhexan-1-one?
The InChIKey is WVRRROGMZIRAPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28FNO2/c1-14(2)11-16(15-5-7-17(20)8-6-15)12-18(22)21-9-10-23-13-19(21,3)4/h5-8,14,16H,9-13H2,1-4H3.
What are the key properties of 1-(3,3-dimethylmorpholin-4-yl)-3-(4-fluorophenyl)-5-methylhexan-1-one?
1-(3,3-dimethylmorpholin-4-yl)-3-(4-fluorophenyl)-5-methylhexan-1-one has a molecular weight of 321.44 g/mol, XLogP of 3.98, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dimethylmorpholin-4-yl)-3-(4-fluorophenyl)-5-methylhexan-1-one is sourced from PubChem (CID 110353781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).