5-(aminomethyl)-N-(2,2,2-trifluoroethoxy)oxolane-2-carboxamide

C8H13F3N2O3 — CID 82721458

IUPAC5-(aminomethyl)-N-(2,2,2-trifluoroethoxy)oxolane-2-carboxamide
SMILESNCC1CCC(C(=O)NOCC(F)(F)F)O1
InChIInChI=1S/C8H13F3N2O3/c9-8(10,11)4-15-13-7(14)6-2-1-5(3-12)16-6/h5-6H,1-4,12H2,(H,13,14)
InChIKeyCNIYGNDSGIYAQJ-UHFFFAOYSA-N
MW242.20 g/mol
LogP0.10
Rot. Bonds4

About 5-(aminomethyl)-N-(2,2,2-trifluoroethoxy)oxolane-2-carboxamide

5-(aminomethyl)-N-(2,2,2-trifluoroethoxy)oxolane-2-carboxamide (PubChem CID 82721458) has the molecular formula C8H13F3N2O3 and a molecular weight of 242.20 g/mol. Its IUPAC name is 5-(aminomethyl)-N-(2,2,2-trifluoroethoxy)oxolane-2-carboxamide.

Molecular Properties

Compound Name5-(aminomethyl)-N-(2,2,2-trifluoroethoxy)oxolane-2-carboxamide
PubChem CID82721458
Molecular FormulaC8H13F3N2O3
Molecular Weight242.20 g/mol
Exact Mass242.09
IUPAC Name5-(aminomethyl)-N-(2,2,2-trifluoroethoxy)oxolane-2-carboxamide
SMILESNCC1CCC(C(=O)NOCC(F)(F)F)O1
InChIInChI=1S/C8H13F3N2O3/c9-8(10,11)4-15-13-7(14)6-2-1-5(3-12)16-6/h5-6H,1-4,12H2,(H,13,14)
InChIKeyCNIYGNDSGIYAQJ-UHFFFAOYSA-N
XLogP0.10
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.20
LogP ≤ 50.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)-N-(2,2,2-trifluoroethoxy)oxolane-2-carboxamide?
The IUPAC name of 5-(aminomethyl)-N-(2,2,2-trifluoroethoxy)oxolane-2-carboxamide (CID 82721458) is 5-(aminomethyl)-N-(2,2,2-trifluoroethoxy)oxolane-2-carboxamide.
What is the SMILES notation for 5-(aminomethyl)-N-(2,2,2-trifluoroethoxy)oxolane-2-carboxamide?
The canonical SMILES for 5-(aminomethyl)-N-(2,2,2-trifluoroethoxy)oxolane-2-carboxamide is NCC1CCC(C(=O)NOCC(F)(F)F)O1.
What is the InChIKey of 5-(aminomethyl)-N-(2,2,2-trifluoroethoxy)oxolane-2-carboxamide?
The InChIKey is CNIYGNDSGIYAQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3N2O3/c9-8(10,11)4-15-13-7(14)6-2-1-5(3-12)16-6/h5-6H,1-4,12H2,(H,13,14).
What are the key properties of 5-(aminomethyl)-N-(2,2,2-trifluoroethoxy)oxolane-2-carboxamide?
5-(aminomethyl)-N-(2,2,2-trifluoroethoxy)oxolane-2-carboxamide has a molecular weight of 242.20 g/mol, XLogP of 0.10, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethyl)-N-(2,2,2-trifluoroethoxy)oxolane-2-carboxamide is sourced from PubChem (CID 82721458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).