4-amino-N-(2,2,2-trifluoroethyl)oxane-4-carboxamide

C8H13F3N2O2 — CID 115293589

IUPAC4-amino-N-(2,2,2-trifluoroethyl)oxane-4-carboxamide
SMILESNC1(C(=O)NCC(F)(F)F)CCOCC1
InChIInChI=1S/C8H13F3N2O2/c9-8(10,11)5-13-6(14)7(12)1-3-15-4-2-7/h1-5,12H2,(H,13,14)
InChIKeyPWWRCQBFQMVZNN-UHFFFAOYSA-N
MW226.20 g/mol
LogP0.17
Rot. Bonds2

About 4-amino-N-(2,2,2-trifluoroethyl)oxane-4-carboxamide

4-amino-N-(2,2,2-trifluoroethyl)oxane-4-carboxamide (PubChem CID 115293589) has the molecular formula C8H13F3N2O2 and a molecular weight of 226.20 g/mol. Its IUPAC name is 4-amino-N-(2,2,2-trifluoroethyl)oxane-4-carboxamide.

Molecular Properties

Compound Name4-amino-N-(2,2,2-trifluoroethyl)oxane-4-carboxamide
PubChem CID115293589
Molecular FormulaC8H13F3N2O2
Molecular Weight226.20 g/mol
Exact Mass226.09
IUPAC Name4-amino-N-(2,2,2-trifluoroethyl)oxane-4-carboxamide
SMILESNC1(C(=O)NCC(F)(F)F)CCOCC1
InChIInChI=1S/C8H13F3N2O2/c9-8(10,11)5-13-6(14)7(12)1-3-15-4-2-7/h1-5,12H2,(H,13,14)
InChIKeyPWWRCQBFQMVZNN-UHFFFAOYSA-N
XLogP0.17
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.20
LogP ≤ 50.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-(2,2,2-trifluoroethyl)oxane-4-carboxamide?
The IUPAC name of 4-amino-N-(2,2,2-trifluoroethyl)oxane-4-carboxamide (CID 115293589) is 4-amino-N-(2,2,2-trifluoroethyl)oxane-4-carboxamide.
What is the SMILES notation for 4-amino-N-(2,2,2-trifluoroethyl)oxane-4-carboxamide?
The canonical SMILES for 4-amino-N-(2,2,2-trifluoroethyl)oxane-4-carboxamide is NC1(C(=O)NCC(F)(F)F)CCOCC1.
What is the InChIKey of 4-amino-N-(2,2,2-trifluoroethyl)oxane-4-carboxamide?
The InChIKey is PWWRCQBFQMVZNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3N2O2/c9-8(10,11)5-13-6(14)7(12)1-3-15-4-2-7/h1-5,12H2,(H,13,14).
What are the key properties of 4-amino-N-(2,2,2-trifluoroethyl)oxane-4-carboxamide?
4-amino-N-(2,2,2-trifluoroethyl)oxane-4-carboxamide has a molecular weight of 226.20 g/mol, XLogP of 0.17, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-(2,2,2-trifluoroethyl)oxane-4-carboxamide is sourced from PubChem (CID 115293589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).