1-(4-fluorophenyl)-4-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]butan-1-one

C16H22FNO3 — CID 81195594

IUPAC1-(4-fluorophenyl)-4-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]butan-1-one
SMILESCC1COC(CO)CN1CCCC(=O)c1ccc(F)cc1
InChIInChI=1S/C16H22FNO3/c1-12-11-21-15(10-19)9-18(12)8-2-3-16(20)13-4-6-14(17)7-5-13/h4-7,12,15,19H,2-3,8-11H2,1H3
InChIKeyMULPHMOYHMJABS-UHFFFAOYSA-N
MW295.35 g/mol
LogP1.87
Rot. Bonds6

About 1-(4-fluorophenyl)-4-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]butan-1-one

1-(4-fluorophenyl)-4-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]butan-1-one (PubChem CID 81195594) has the molecular formula C16H22FNO3 and a molecular weight of 295.35 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-4-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]butan-1-one.

Molecular Properties

Compound Name1-(4-fluorophenyl)-4-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]butan-1-one
PubChem CID81195594
Molecular FormulaC16H22FNO3
Molecular Weight295.35 g/mol
Exact Mass295.16
IUPAC Name1-(4-fluorophenyl)-4-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]butan-1-one
SMILESCC1COC(CO)CN1CCCC(=O)c1ccc(F)cc1
InChIInChI=1S/C16H22FNO3/c1-12-11-21-15(10-19)9-18(12)8-2-3-16(20)13-4-6-14(17)7-5-13/h4-7,12,15,19H,2-3,8-11H2,1H3
InChIKeyMULPHMOYHMJABS-UHFFFAOYSA-N
XLogP1.87
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.35
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-4-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]butan-1-one?
The IUPAC name of 1-(4-fluorophenyl)-4-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]butan-1-one (CID 81195594) is 1-(4-fluorophenyl)-4-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]butan-1-one.
What is the SMILES notation for 1-(4-fluorophenyl)-4-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]butan-1-one?
The canonical SMILES for 1-(4-fluorophenyl)-4-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]butan-1-one is CC1COC(CO)CN1CCCC(=O)c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-4-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]butan-1-one?
The InChIKey is MULPHMOYHMJABS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FNO3/c1-12-11-21-15(10-19)9-18(12)8-2-3-16(20)13-4-6-14(17)7-5-13/h4-7,12,15,19H,2-3,8-11H2,1H3.
What are the key properties of 1-(4-fluorophenyl)-4-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]butan-1-one?
1-(4-fluorophenyl)-4-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]butan-1-one has a molecular weight of 295.35 g/mol, XLogP of 1.87, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-4-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]butan-1-one is sourced from PubChem (CID 81195594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).