4-[[3,5-bis(trifluoromethyl)phenyl]methyl]morpholine-2,6-dione

C13H9F6NO3 — CID 11163632

IUPAC4-[[3,5-bis(trifluoromethyl)phenyl]methyl]morpholine-2,6-dione
SMILESO=C1CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC(=O)O1
InChIInChI=1S/C13H9F6NO3/c14-12(15,16)8-1-7(2-9(3-8)13(17,18)19)4-20-5-10(21)23-11(22)6-20/h1-3H,4-6H2
InChIKeyDFXHCLUCQLFEPA-UHFFFAOYSA-N
MW341.21 g/mol
LogP2.61
Rot. Bonds2

About 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]morpholine-2,6-dione

4-[[3,5-bis(trifluoromethyl)phenyl]methyl]morpholine-2,6-dione (PubChem CID 11163632) has the molecular formula C13H9F6NO3 and a molecular weight of 341.21 g/mol. Its IUPAC name is 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]morpholine-2,6-dione.

Molecular Properties

Compound Name4-[[3,5-bis(trifluoromethyl)phenyl]methyl]morpholine-2,6-dione
PubChem CID11163632
Molecular FormulaC13H9F6NO3
Molecular Weight341.21 g/mol
Exact Mass341.05
IUPAC Name4-[[3,5-bis(trifluoromethyl)phenyl]methyl]morpholine-2,6-dione
SMILESO=C1CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC(=O)O1
InChIInChI=1S/C13H9F6NO3/c14-12(15,16)8-1-7(2-9(3-8)13(17,18)19)4-20-5-10(21)23-11(22)6-20/h1-3H,4-6H2
InChIKeyDFXHCLUCQLFEPA-UHFFFAOYSA-N
XLogP2.61
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.21
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

Ethyl 1-[3-(trifluoromethyl)benzyl]-2-piperidinecarboxylate
CID 2838149
4-[3-(Trifluoromethyl)benzyl]morpholine
CID 1070044
4-Benzylmorpholin-2-one
CID 227362
4-Benzylmorpholine-2,6-dione
CID 21815389
[Bis-(3,5-bis-trifluoromethylbenzyl)-amino]-acetic acid
CID 89145048
Ethyl 2-[benzyl(trifluoromethyl)amino]acetate
CID 132585884
4-Benzyl-5,5-dimethylmorpholin-2-one
CID 91699430
2-Phenylpiperidinoessigsaureathylester
CID 129630084
Methyl [4-(4-fluorobenzyl)piperazin-1-yl]acetate
CID 6468810
Methyl 2-[benzyl-(2,2,2-trifluoroacetyl)amino]acetate
CID 63374519
Ethyl 2-[benzyl-(2,2,2-trifluoroacetyl)amino]acetate
CID 78941971
Ethyl [4-(4-fluorobenzyl)piperazin-1-yl]acetate
CID 6464986

Frequently Asked Questions

What is the IUPAC name of 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]morpholine-2,6-dione?
The IUPAC name of 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]morpholine-2,6-dione (CID 11163632) is 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]morpholine-2,6-dione.
What is the SMILES notation for 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]morpholine-2,6-dione?
The canonical SMILES for 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]morpholine-2,6-dione is O=C1CN(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)CC(=O)O1.
What is the InChIKey of 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]morpholine-2,6-dione?
The InChIKey is DFXHCLUCQLFEPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F6NO3/c14-12(15,16)8-1-7(2-9(3-8)13(17,18)19)4-20-5-10(21)23-11(22)6-20/h1-3H,4-6H2.
What are the key properties of 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]morpholine-2,6-dione?
4-[[3,5-bis(trifluoromethyl)phenyl]methyl]morpholine-2,6-dione has a molecular weight of 341.21 g/mol, XLogP of 2.61, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3,5-bis(trifluoromethyl)phenyl]methyl]morpholine-2,6-dione is sourced from PubChem (CID 11163632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).