1-[3-[(dimethylamino)methyl]-5-iodomorpholin-4-yl]-4,4,4-trifluorobutan-1-one

C11H18F3IN2O2 — CID 137444350

IUPAC1-[3-[(dimethylamino)methyl]-5-iodomorpholin-4-yl]-4,4,4-trifluorobutan-1-one
SMILESCN(C)CC1COCC(I)N1C(=O)CCC(F)(F)F
InChIInChI=1S/C11H18F3IN2O2/c1-16(2)5-8-6-19-7-9(15)17(8)10(18)3-4-11(12,13)14/h8-9H,3-7H2,1-2H3
InChIKeyAWOZMPYBOUGKBD-UHFFFAOYSA-N
MW394.18 g/mol
LogP1.88
Rot. Bonds4

About 1-[3-[(dimethylamino)methyl]-5-iodomorpholin-4-yl]-4,4,4-trifluorobutan-1-one

1-[3-[(dimethylamino)methyl]-5-iodomorpholin-4-yl]-4,4,4-trifluorobutan-1-one (PubChem CID 137444350) has the molecular formula C11H18F3IN2O2 and a molecular weight of 394.18 g/mol. Its IUPAC name is 1-[3-[(dimethylamino)methyl]-5-iodomorpholin-4-yl]-4,4,4-trifluorobutan-1-one.

Molecular Properties

Compound Name1-[3-[(dimethylamino)methyl]-5-iodomorpholin-4-yl]-4,4,4-trifluorobutan-1-one
PubChem CID137444350
Molecular FormulaC11H18F3IN2O2
Molecular Weight394.18 g/mol
Exact Mass394.04
IUPAC Name1-[3-[(dimethylamino)methyl]-5-iodomorpholin-4-yl]-4,4,4-trifluorobutan-1-one
SMILESCN(C)CC1COCC(I)N1C(=O)CCC(F)(F)F
InChIInChI=1S/C11H18F3IN2O2/c1-16(2)5-8-6-19-7-9(15)17(8)10(18)3-4-11(12,13)14/h8-9H,3-7H2,1-2H3
InChIKeyAWOZMPYBOUGKBD-UHFFFAOYSA-N
XLogP1.88
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.18
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(dimethylamino)methyl]-5-iodomorpholin-4-yl]-4,4,4-trifluorobutan-1-one?
The IUPAC name of 1-[3-[(dimethylamino)methyl]-5-iodomorpholin-4-yl]-4,4,4-trifluorobutan-1-one (CID 137444350) is 1-[3-[(dimethylamino)methyl]-5-iodomorpholin-4-yl]-4,4,4-trifluorobutan-1-one.
What is the SMILES notation for 1-[3-[(dimethylamino)methyl]-5-iodomorpholin-4-yl]-4,4,4-trifluorobutan-1-one?
The canonical SMILES for 1-[3-[(dimethylamino)methyl]-5-iodomorpholin-4-yl]-4,4,4-trifluorobutan-1-one is CN(C)CC1COCC(I)N1C(=O)CCC(F)(F)F.
What is the InChIKey of 1-[3-[(dimethylamino)methyl]-5-iodomorpholin-4-yl]-4,4,4-trifluorobutan-1-one?
The InChIKey is AWOZMPYBOUGKBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F3IN2O2/c1-16(2)5-8-6-19-7-9(15)17(8)10(18)3-4-11(12,13)14/h8-9H,3-7H2,1-2H3.
What are the key properties of 1-[3-[(dimethylamino)methyl]-5-iodomorpholin-4-yl]-4,4,4-trifluorobutan-1-one?
1-[3-[(dimethylamino)methyl]-5-iodomorpholin-4-yl]-4,4,4-trifluorobutan-1-one has a molecular weight of 394.18 g/mol, XLogP of 1.88, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(dimethylamino)methyl]-5-iodomorpholin-4-yl]-4,4,4-trifluorobutan-1-one is sourced from PubChem (CID 137444350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).