(3-carboxyoxy-1,1,1-trifluorobutan-2-yl) hydrogen carbonate

C6H7F3O6 — CID 87653023

IUPAC(3-carboxyoxy-1,1,1-trifluorobutan-2-yl) hydrogen carbonate
SMILESCC(OC(=O)O)C(OC(=O)O)C(F)(F)F
InChIInChI=1S/C6H7F3O6/c1-2(14-4(10)11)3(6(7,8)9)15-5(12)13/h2-3H,1H3,(H,10,11)(H,12,13)
InChIKeyYFZUFQJGGWRJCB-UHFFFAOYSA-N
MW232.11 g/mol
LogP1.70
Rot. Bonds3

About (3-carboxyoxy-1,1,1-trifluorobutan-2-yl) hydrogen carbonate

(3-carboxyoxy-1,1,1-trifluorobutan-2-yl) hydrogen carbonate (PubChem CID 87653023) has the molecular formula C6H7F3O6 and a molecular weight of 232.11 g/mol. Its IUPAC name is (3-carboxyoxy-1,1,1-trifluorobutan-2-yl) hydrogen carbonate.

Molecular Properties

Compound Name(3-carboxyoxy-1,1,1-trifluorobutan-2-yl) hydrogen carbonate
PubChem CID87653023
Molecular FormulaC6H7F3O6
Molecular Weight232.11 g/mol
Exact Mass232.02
IUPAC Name(3-carboxyoxy-1,1,1-trifluorobutan-2-yl) hydrogen carbonate
SMILESCC(OC(=O)O)C(OC(=O)O)C(F)(F)F
InChIInChI=1S/C6H7F3O6/c1-2(14-4(10)11)3(6(7,8)9)15-5(12)13/h2-3H,1H3,(H,10,11)(H,12,13)
InChIKeyYFZUFQJGGWRJCB-UHFFFAOYSA-N
XLogP1.70
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.11
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3-carboxyoxy-1,1,1-trifluorobutan-2-yl) hydrogen carbonate?
The IUPAC name of (3-carboxyoxy-1,1,1-trifluorobutan-2-yl) hydrogen carbonate (CID 87653023) is (3-carboxyoxy-1,1,1-trifluorobutan-2-yl) hydrogen carbonate.
What is the SMILES notation for (3-carboxyoxy-1,1,1-trifluorobutan-2-yl) hydrogen carbonate?
The canonical SMILES for (3-carboxyoxy-1,1,1-trifluorobutan-2-yl) hydrogen carbonate is CC(OC(=O)O)C(OC(=O)O)C(F)(F)F.
What is the InChIKey of (3-carboxyoxy-1,1,1-trifluorobutan-2-yl) hydrogen carbonate?
The InChIKey is YFZUFQJGGWRJCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7F3O6/c1-2(14-4(10)11)3(6(7,8)9)15-5(12)13/h2-3H,1H3,(H,10,11)(H,12,13).
What are the key properties of (3-carboxyoxy-1,1,1-trifluorobutan-2-yl) hydrogen carbonate?
(3-carboxyoxy-1,1,1-trifluorobutan-2-yl) hydrogen carbonate has a molecular weight of 232.11 g/mol, XLogP of 1.70, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-carboxyoxy-1,1,1-trifluorobutan-2-yl) hydrogen carbonate is sourced from PubChem (CID 87653023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).