4-(4,4,4-trifluorobutanoylamino)oxane-4-carboxylic acid

C10H14F3NO4 — CID 115291550

IUPAC4-(4,4,4-trifluorobutanoylamino)oxane-4-carboxylic acid
SMILESO=C(CCC(F)(F)F)NC1(C(=O)O)CCOCC1
InChIInChI=1S/C10H14F3NO4/c11-10(12,13)2-1-7(15)14-9(8(16)17)3-5-18-6-4-9/h1-6H2,(H,14,15)(H,16,17)
InChIKeyJSOIFGQUCIDCRW-UHFFFAOYSA-N
MW269.22 g/mol
LogP1.08
Rot. Bonds4

About 4-(4,4,4-trifluorobutanoylamino)oxane-4-carboxylic acid

4-(4,4,4-trifluorobutanoylamino)oxane-4-carboxylic acid (PubChem CID 115291550) has the molecular formula C10H14F3NO4 and a molecular weight of 269.22 g/mol. Its IUPAC name is 4-(4,4,4-trifluorobutanoylamino)oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-(4,4,4-trifluorobutanoylamino)oxane-4-carboxylic acid
PubChem CID115291550
Molecular FormulaC10H14F3NO4
Molecular Weight269.22 g/mol
Exact Mass269.09
IUPAC Name4-(4,4,4-trifluorobutanoylamino)oxane-4-carboxylic acid
SMILESO=C(CCC(F)(F)F)NC1(C(=O)O)CCOCC1
InChIInChI=1S/C10H14F3NO4/c11-10(12,13)2-1-7(15)14-9(8(16)17)3-5-18-6-4-9/h1-6H2,(H,14,15)(H,16,17)
InChIKeyJSOIFGQUCIDCRW-UHFFFAOYSA-N
XLogP1.08
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.22
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4,4,4-trifluorobutanoylamino)oxane-4-carboxylic acid?
The IUPAC name of 4-(4,4,4-trifluorobutanoylamino)oxane-4-carboxylic acid (CID 115291550) is 4-(4,4,4-trifluorobutanoylamino)oxane-4-carboxylic acid.
What is the SMILES notation for 4-(4,4,4-trifluorobutanoylamino)oxane-4-carboxylic acid?
The canonical SMILES for 4-(4,4,4-trifluorobutanoylamino)oxane-4-carboxylic acid is O=C(CCC(F)(F)F)NC1(C(=O)O)CCOCC1.
What is the InChIKey of 4-(4,4,4-trifluorobutanoylamino)oxane-4-carboxylic acid?
The InChIKey is JSOIFGQUCIDCRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3NO4/c11-10(12,13)2-1-7(15)14-9(8(16)17)3-5-18-6-4-9/h1-6H2,(H,14,15)(H,16,17).
What are the key properties of 4-(4,4,4-trifluorobutanoylamino)oxane-4-carboxylic acid?
4-(4,4,4-trifluorobutanoylamino)oxane-4-carboxylic acid has a molecular weight of 269.22 g/mol, XLogP of 1.08, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,4,4-trifluorobutanoylamino)oxane-4-carboxylic acid is sourced from PubChem (CID 115291550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).