4-[[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]amino]oxane-4-carboxylic acid

C10H11F6NO4 — CID 103309261

IUPAC4-[[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]amino]oxane-4-carboxylic acid
SMILESO=C(NC1(C(=O)O)CCOCC1)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H11F6NO4/c11-9(12,13)5(10(14,15)16)6(18)17-8(7(19)20)1-3-21-4-2-8/h5H,1-4H2,(H,17,18)(H,19,20)
InChIKeyUCKIBGYMDNMNHX-UHFFFAOYSA-N
MW323.19 g/mol
LogP1.48
Rot. Bonds3

About 4-[[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]amino]oxane-4-carboxylic acid

4-[[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]amino]oxane-4-carboxylic acid (PubChem CID 103309261) has the molecular formula C10H11F6NO4 and a molecular weight of 323.19 g/mol. Its IUPAC name is 4-[[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]amino]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]amino]oxane-4-carboxylic acid
PubChem CID103309261
Molecular FormulaC10H11F6NO4
Molecular Weight323.19 g/mol
Exact Mass323.06
IUPAC Name4-[[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]amino]oxane-4-carboxylic acid
SMILESO=C(NC1(C(=O)O)CCOCC1)C(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H11F6NO4/c11-9(12,13)5(10(14,15)16)6(18)17-8(7(19)20)1-3-21-4-2-8/h5H,1-4H2,(H,17,18)(H,19,20)
InChIKeyUCKIBGYMDNMNHX-UHFFFAOYSA-N
XLogP1.48
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.19
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]amino]oxane-4-carboxylic acid?
The IUPAC name of 4-[[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]amino]oxane-4-carboxylic acid (CID 103309261) is 4-[[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]amino]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]amino]oxane-4-carboxylic acid?
The canonical SMILES for 4-[[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]amino]oxane-4-carboxylic acid is O=C(NC1(C(=O)O)CCOCC1)C(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 4-[[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]amino]oxane-4-carboxylic acid?
The InChIKey is UCKIBGYMDNMNHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F6NO4/c11-9(12,13)5(10(14,15)16)6(18)17-8(7(19)20)1-3-21-4-2-8/h5H,1-4H2,(H,17,18)(H,19,20).
What are the key properties of 4-[[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]amino]oxane-4-carboxylic acid?
4-[[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]amino]oxane-4-carboxylic acid has a molecular weight of 323.19 g/mol, XLogP of 1.48, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]amino]oxane-4-carboxylic acid is sourced from PubChem (CID 103309261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).