3-(1,4-dioxane-2-carbonylamino)-4,4,4-trifluorobutanoic acid

C9H12F3NO5 — CID 146135383

IUPAC3-(1,4-dioxane-2-carbonylamino)-4,4,4-trifluorobutanoic acid
SMILESO=C(O)CC(NC(=O)C1COCCO1)C(F)(F)F
InChIInChI=1S/C9H12F3NO5/c10-9(11,12)6(3-7(14)15)13-8(16)5-4-17-1-2-18-5/h5-6H,1-4H2,(H,13,16)(H,14,15)
InChIKeyWLZAVMYFAMAAGA-UHFFFAOYSA-N
MW271.19 g/mol
LogP-0.08
Rot. Bonds4

About 3-(1,4-dioxane-2-carbonylamino)-4,4,4-trifluorobutanoic acid

3-(1,4-dioxane-2-carbonylamino)-4,4,4-trifluorobutanoic acid (PubChem CID 146135383) has the molecular formula C9H12F3NO5 and a molecular weight of 271.19 g/mol. Its IUPAC name is 3-(1,4-dioxane-2-carbonylamino)-4,4,4-trifluorobutanoic acid.

Molecular Properties

Compound Name3-(1,4-dioxane-2-carbonylamino)-4,4,4-trifluorobutanoic acid
PubChem CID146135383
Molecular FormulaC9H12F3NO5
Molecular Weight271.19 g/mol
Exact Mass271.07
IUPAC Name3-(1,4-dioxane-2-carbonylamino)-4,4,4-trifluorobutanoic acid
SMILESO=C(O)CC(NC(=O)C1COCCO1)C(F)(F)F
InChIInChI=1S/C9H12F3NO5/c10-9(11,12)6(3-7(14)15)13-8(16)5-4-17-1-2-18-5/h5-6H,1-4H2,(H,13,16)(H,14,15)
InChIKeyWLZAVMYFAMAAGA-UHFFFAOYSA-N
XLogP-0.08
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.19
LogP ≤ 5-0.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1,4-dioxane-2-carbonylamino)-4,4,4-trifluorobutanoic acid?
The IUPAC name of 3-(1,4-dioxane-2-carbonylamino)-4,4,4-trifluorobutanoic acid (CID 146135383) is 3-(1,4-dioxane-2-carbonylamino)-4,4,4-trifluorobutanoic acid.
What is the SMILES notation for 3-(1,4-dioxane-2-carbonylamino)-4,4,4-trifluorobutanoic acid?
The canonical SMILES for 3-(1,4-dioxane-2-carbonylamino)-4,4,4-trifluorobutanoic acid is O=C(O)CC(NC(=O)C1COCCO1)C(F)(F)F.
What is the InChIKey of 3-(1,4-dioxane-2-carbonylamino)-4,4,4-trifluorobutanoic acid?
The InChIKey is WLZAVMYFAMAAGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3NO5/c10-9(11,12)6(3-7(14)15)13-8(16)5-4-17-1-2-18-5/h5-6H,1-4H2,(H,13,16)(H,14,15).
What are the key properties of 3-(1,4-dioxane-2-carbonylamino)-4,4,4-trifluorobutanoic acid?
3-(1,4-dioxane-2-carbonylamino)-4,4,4-trifluorobutanoic acid has a molecular weight of 271.19 g/mol, XLogP of -0.08, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,4-dioxane-2-carbonylamino)-4,4,4-trifluorobutanoic acid is sourced from PubChem (CID 146135383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).