2-[(3,5-dioxomorpholin-4-yl)methyl]-3,3,3-trifluoropropanenitrile

C8H7F3N2O3 — CID 103368111

IUPAC2-[(3,5-dioxomorpholin-4-yl)methyl]-3,3,3-trifluoropropanenitrile
SMILESN#CC(CN1C(=O)COCC1=O)C(F)(F)F
InChIInChI=1S/C8H7F3N2O3/c9-8(10,11)5(1-12)2-13-6(14)3-16-4-7(13)15/h5H,2-4H2
InChIKeyARYUNHMZJLRMKG-UHFFFAOYSA-N
MW236.15 g/mol
LogP0.07
Rot. Bonds2

About 2-[(3,5-dioxomorpholin-4-yl)methyl]-3,3,3-trifluoropropanenitrile

2-[(3,5-dioxomorpholin-4-yl)methyl]-3,3,3-trifluoropropanenitrile (PubChem CID 103368111) has the molecular formula C8H7F3N2O3 and a molecular weight of 236.15 g/mol. Its IUPAC name is 2-[(3,5-dioxomorpholin-4-yl)methyl]-3,3,3-trifluoropropanenitrile.

Molecular Properties

Compound Name2-[(3,5-dioxomorpholin-4-yl)methyl]-3,3,3-trifluoropropanenitrile
PubChem CID103368111
Molecular FormulaC8H7F3N2O3
Molecular Weight236.15 g/mol
Exact Mass236.04
IUPAC Name2-[(3,5-dioxomorpholin-4-yl)methyl]-3,3,3-trifluoropropanenitrile
SMILESN#CC(CN1C(=O)COCC1=O)C(F)(F)F
InChIInChI=1S/C8H7F3N2O3/c9-8(10,11)5(1-12)2-13-6(14)3-16-4-7(13)15/h5H,2-4H2
InChIKeyARYUNHMZJLRMKG-UHFFFAOYSA-N
XLogP0.07
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.15
LogP ≤ 50.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dioxomorpholin-4-yl)methyl]-3,3,3-trifluoropropanenitrile?
The IUPAC name of 2-[(3,5-dioxomorpholin-4-yl)methyl]-3,3,3-trifluoropropanenitrile (CID 103368111) is 2-[(3,5-dioxomorpholin-4-yl)methyl]-3,3,3-trifluoropropanenitrile.
What is the SMILES notation for 2-[(3,5-dioxomorpholin-4-yl)methyl]-3,3,3-trifluoropropanenitrile?
The canonical SMILES for 2-[(3,5-dioxomorpholin-4-yl)methyl]-3,3,3-trifluoropropanenitrile is N#CC(CN1C(=O)COCC1=O)C(F)(F)F.
What is the InChIKey of 2-[(3,5-dioxomorpholin-4-yl)methyl]-3,3,3-trifluoropropanenitrile?
The InChIKey is ARYUNHMZJLRMKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F3N2O3/c9-8(10,11)5(1-12)2-13-6(14)3-16-4-7(13)15/h5H,2-4H2.
What are the key properties of 2-[(3,5-dioxomorpholin-4-yl)methyl]-3,3,3-trifluoropropanenitrile?
2-[(3,5-dioxomorpholin-4-yl)methyl]-3,3,3-trifluoropropanenitrile has a molecular weight of 236.15 g/mol, XLogP of 0.07, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dioxomorpholin-4-yl)methyl]-3,3,3-trifluoropropanenitrile is sourced from PubChem (CID 103368111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).