1-[6-(chloromethyl)-2,2-dimethylmorpholin-4-yl]-4,4,4-trifluorobutan-1-one

C11H17ClF3NO2 — CID 114781135

IUPAC1-[6-(chloromethyl)-2,2-dimethylmorpholin-4-yl]-4,4,4-trifluorobutan-1-one
SMILESCC1(C)CN(C(=O)CCC(F)(F)F)CC(CCl)O1
InChIInChI=1S/C11H17ClF3NO2/c1-10(2)7-16(6-8(5-12)18-10)9(17)3-4-11(13,14)15/h8H,3-7H2,1-2H3
InChIKeyQBKGIGUYXCUALB-UHFFFAOYSA-N
MW287.71 g/mol
LogP2.57
Rot. Bonds3

About 1-[6-(chloromethyl)-2,2-dimethylmorpholin-4-yl]-4,4,4-trifluorobutan-1-one

1-[6-(chloromethyl)-2,2-dimethylmorpholin-4-yl]-4,4,4-trifluorobutan-1-one (PubChem CID 114781135) has the molecular formula C11H17ClF3NO2 and a molecular weight of 287.71 g/mol. Its IUPAC name is 1-[6-(chloromethyl)-2,2-dimethylmorpholin-4-yl]-4,4,4-trifluorobutan-1-one.

Molecular Properties

Compound Name1-[6-(chloromethyl)-2,2-dimethylmorpholin-4-yl]-4,4,4-trifluorobutan-1-one
PubChem CID114781135
Molecular FormulaC11H17ClF3NO2
Molecular Weight287.71 g/mol
Exact Mass287.09
IUPAC Name1-[6-(chloromethyl)-2,2-dimethylmorpholin-4-yl]-4,4,4-trifluorobutan-1-one
SMILESCC1(C)CN(C(=O)CCC(F)(F)F)CC(CCl)O1
InChIInChI=1S/C11H17ClF3NO2/c1-10(2)7-16(6-8(5-12)18-10)9(17)3-4-11(13,14)15/h8H,3-7H2,1-2H3
InChIKeyQBKGIGUYXCUALB-UHFFFAOYSA-N
XLogP2.57
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.71
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(chloromethyl)-2,2-dimethylmorpholin-4-yl]-4,4,4-trifluorobutan-1-one?
The IUPAC name of 1-[6-(chloromethyl)-2,2-dimethylmorpholin-4-yl]-4,4,4-trifluorobutan-1-one (CID 114781135) is 1-[6-(chloromethyl)-2,2-dimethylmorpholin-4-yl]-4,4,4-trifluorobutan-1-one.
What is the SMILES notation for 1-[6-(chloromethyl)-2,2-dimethylmorpholin-4-yl]-4,4,4-trifluorobutan-1-one?
The canonical SMILES for 1-[6-(chloromethyl)-2,2-dimethylmorpholin-4-yl]-4,4,4-trifluorobutan-1-one is CC1(C)CN(C(=O)CCC(F)(F)F)CC(CCl)O1.
What is the InChIKey of 1-[6-(chloromethyl)-2,2-dimethylmorpholin-4-yl]-4,4,4-trifluorobutan-1-one?
The InChIKey is QBKGIGUYXCUALB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17ClF3NO2/c1-10(2)7-16(6-8(5-12)18-10)9(17)3-4-11(13,14)15/h8H,3-7H2,1-2H3.
What are the key properties of 1-[6-(chloromethyl)-2,2-dimethylmorpholin-4-yl]-4,4,4-trifluorobutan-1-one?
1-[6-(chloromethyl)-2,2-dimethylmorpholin-4-yl]-4,4,4-trifluorobutan-1-one has a molecular weight of 287.71 g/mol, XLogP of 2.57, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(chloromethyl)-2,2-dimethylmorpholin-4-yl]-4,4,4-trifluorobutan-1-one is sourced from PubChem (CID 114781135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).