2-(1,4-dioxan-2-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxylic acid

C9H8F3NO5 — CID 103199319

IUPAC2-(1,4-dioxan-2-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxylic acid
SMILESO=C(O)c1oc(C2COCCO2)nc1C(F)(F)F
InChIInChI=1S/C9H8F3NO5/c10-9(11,12)6-5(8(14)15)18-7(13-6)4-3-16-1-2-17-4/h4H,1-3H2,(H,14,15)
InChIKeyBKMUGJJLGWNJAW-UHFFFAOYSA-N
MW267.16 g/mol
LogP1.48
Rot. Bonds2

About 2-(1,4-dioxan-2-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxylic acid

2-(1,4-dioxan-2-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxylic acid (PubChem CID 103199319) has the molecular formula C9H8F3NO5 and a molecular weight of 267.16 g/mol. Its IUPAC name is 2-(1,4-dioxan-2-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name2-(1,4-dioxan-2-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxylic acid
PubChem CID103199319
Molecular FormulaC9H8F3NO5
Molecular Weight267.16 g/mol
Exact Mass267.04
IUPAC Name2-(1,4-dioxan-2-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxylic acid
SMILESO=C(O)c1oc(C2COCCO2)nc1C(F)(F)F
InChIInChI=1S/C9H8F3NO5/c10-9(11,12)6-5(8(14)15)18-7(13-6)4-3-16-1-2-17-4/h4H,1-3H2,(H,14,15)
InChIKeyBKMUGJJLGWNJAW-UHFFFAOYSA-N
XLogP1.48
TPSA81.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.16
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1,4-dioxan-2-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxylic acid?
The IUPAC name of 2-(1,4-dioxan-2-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxylic acid (CID 103199319) is 2-(1,4-dioxan-2-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxylic acid.
What is the SMILES notation for 2-(1,4-dioxan-2-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxylic acid?
The canonical SMILES for 2-(1,4-dioxan-2-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxylic acid is O=C(O)c1oc(C2COCCO2)nc1C(F)(F)F.
What is the InChIKey of 2-(1,4-dioxan-2-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxylic acid?
The InChIKey is BKMUGJJLGWNJAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3NO5/c10-9(11,12)6-5(8(14)15)18-7(13-6)4-3-16-1-2-17-4/h4H,1-3H2,(H,14,15).
What are the key properties of 2-(1,4-dioxan-2-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxylic acid?
2-(1,4-dioxan-2-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxylic acid has a molecular weight of 267.16 g/mol, XLogP of 1.48, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-dioxan-2-yl)-4-(trifluoromethyl)-1,3-oxazole-5-carboxylic acid is sourced from PubChem (CID 103199319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).