4-[4,4,4-trifluoro-3,3-bis(trifluoromethyl)butyl]-1,3-dioxolan-2-one

C9H7F9O3 — CID 118191710

IUPAC4-[4,4,4-trifluoro-3,3-bis(trifluoromethyl)butyl]-1,3-dioxolan-2-one
SMILESO=C1OCC(CCC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)O1
InChIInChI=1S/C9H7F9O3/c10-7(11,12)6(8(13,14)15,9(16,17)18)2-1-4-3-20-5(19)21-4/h4H,1-3H2
InChIKeyFYZHQALCZHEXKO-UHFFFAOYSA-N
MW334.13 g/mol
LogP3.98
Rot. Bonds3

About 4-[4,4,4-trifluoro-3,3-bis(trifluoromethyl)butyl]-1,3-dioxolan-2-one

4-[4,4,4-trifluoro-3,3-bis(trifluoromethyl)butyl]-1,3-dioxolan-2-one (PubChem CID 118191710) has the molecular formula C9H7F9O3 and a molecular weight of 334.13 g/mol. Its IUPAC name is 4-[4,4,4-trifluoro-3,3-bis(trifluoromethyl)butyl]-1,3-dioxolan-2-one.

Molecular Properties

Compound Name4-[4,4,4-trifluoro-3,3-bis(trifluoromethyl)butyl]-1,3-dioxolan-2-one
PubChem CID118191710
Molecular FormulaC9H7F9O3
Molecular Weight334.13 g/mol
Exact Mass334.03
IUPAC Name4-[4,4,4-trifluoro-3,3-bis(trifluoromethyl)butyl]-1,3-dioxolan-2-one
SMILESO=C1OCC(CCC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)O1
InChIInChI=1S/C9H7F9O3/c10-7(11,12)6(8(13,14)15,9(16,17)18)2-1-4-3-20-5(19)21-4/h4H,1-3H2
InChIKeyFYZHQALCZHEXKO-UHFFFAOYSA-N
XLogP3.98
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.13
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[4,4,4-trifluoro-3,3-bis(trifluoromethyl)butyl]-1,3-dioxolan-2-one?
The IUPAC name of 4-[4,4,4-trifluoro-3,3-bis(trifluoromethyl)butyl]-1,3-dioxolan-2-one (CID 118191710) is 4-[4,4,4-trifluoro-3,3-bis(trifluoromethyl)butyl]-1,3-dioxolan-2-one.
What is the SMILES notation for 4-[4,4,4-trifluoro-3,3-bis(trifluoromethyl)butyl]-1,3-dioxolan-2-one?
The canonical SMILES for 4-[4,4,4-trifluoro-3,3-bis(trifluoromethyl)butyl]-1,3-dioxolan-2-one is O=C1OCC(CCC(C(F)(F)F)(C(F)(F)F)C(F)(F)F)O1.
What is the InChIKey of 4-[4,4,4-trifluoro-3,3-bis(trifluoromethyl)butyl]-1,3-dioxolan-2-one?
The InChIKey is FYZHQALCZHEXKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F9O3/c10-7(11,12)6(8(13,14)15,9(16,17)18)2-1-4-3-20-5(19)21-4/h4H,1-3H2.
What are the key properties of 4-[4,4,4-trifluoro-3,3-bis(trifluoromethyl)butyl]-1,3-dioxolan-2-one?
4-[4,4,4-trifluoro-3,3-bis(trifluoromethyl)butyl]-1,3-dioxolan-2-one has a molecular weight of 334.13 g/mol, XLogP of 3.98, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4,4,4-trifluoro-3,3-bis(trifluoromethyl)butyl]-1,3-dioxolan-2-one is sourced from PubChem (CID 118191710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).