(2-bromo-4-fluorophenyl)-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone

C13H15BrFNO3 — CID 81202882

IUPAC(2-bromo-4-fluorophenyl)-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone
SMILESCC1COC(CO)CN1C(=O)c1ccc(F)cc1Br
InChIInChI=1S/C13H15BrFNO3/c1-8-7-19-10(6-17)5-16(8)13(18)11-3-2-9(15)4-12(11)14/h2-4,8,10,17H,5-7H2,1H3
InChIKeyJEXICGNLWMQRPW-UHFFFAOYSA-N
MW332.17 g/mol
LogP1.81
Rot. Bonds2

About (2-bromo-4-fluorophenyl)-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone

(2-bromo-4-fluorophenyl)-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone (PubChem CID 81202882) has the molecular formula C13H15BrFNO3 and a molecular weight of 332.17 g/mol. Its IUPAC name is (2-bromo-4-fluorophenyl)-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone.

Molecular Properties

Compound Name(2-bromo-4-fluorophenyl)-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone
PubChem CID81202882
Molecular FormulaC13H15BrFNO3
Molecular Weight332.17 g/mol
Exact Mass331.02
IUPAC Name(2-bromo-4-fluorophenyl)-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone
SMILESCC1COC(CO)CN1C(=O)c1ccc(F)cc1Br
InChIInChI=1S/C13H15BrFNO3/c1-8-7-19-10(6-17)5-16(8)13(18)11-3-2-9(15)4-12(11)14/h2-4,8,10,17H,5-7H2,1H3
InChIKeyJEXICGNLWMQRPW-UHFFFAOYSA-N
XLogP1.81
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.17
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2-bromo-4-fluorophenyl)-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone?
The IUPAC name of (2-bromo-4-fluorophenyl)-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone (CID 81202882) is (2-bromo-4-fluorophenyl)-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone.
What is the SMILES notation for (2-bromo-4-fluorophenyl)-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone?
The canonical SMILES for (2-bromo-4-fluorophenyl)-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone is CC1COC(CO)CN1C(=O)c1ccc(F)cc1Br.
What is the InChIKey of (2-bromo-4-fluorophenyl)-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone?
The InChIKey is JEXICGNLWMQRPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrFNO3/c1-8-7-19-10(6-17)5-16(8)13(18)11-3-2-9(15)4-12(11)14/h2-4,8,10,17H,5-7H2,1H3.
What are the key properties of (2-bromo-4-fluorophenyl)-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone?
(2-bromo-4-fluorophenyl)-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone has a molecular weight of 332.17 g/mol, XLogP of 1.81, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-4-fluorophenyl)-[2-(hydroxymethyl)-5-methylmorpholin-4-yl]methanone is sourced from PubChem (CID 81202882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).