(3S)-3-[(2R)-1,1,1-trifluorobutan-2-yl]oxolan-2-one

C8H11F3O2 — CID 102223806

IUPAC(3S)-3-[(2R)-1,1,1-trifluorobutan-2-yl]oxolan-2-one
SMILESCC[C@H]([C@@H]1CCOC1=O)C(F)(F)F
InChIInChI=1S/C8H11F3O2/c1-2-6(8(9,10)11)5-3-4-13-7(5)12/h5-6H,2-4H2,1H3/t5-,6+/m0/s1
InChIKeyVEDVRQYHFZTFIW-NTSWFWBYSA-N
MW196.17 g/mol
LogP2.14
Rot. Bonds2

About (3S)-3-[(2R)-1,1,1-trifluorobutan-2-yl]oxolan-2-one

(3S)-3-[(2R)-1,1,1-trifluorobutan-2-yl]oxolan-2-one (PubChem CID 102223806) has the molecular formula C8H11F3O2 and a molecular weight of 196.17 g/mol. Its IUPAC name is (3S)-3-[(2R)-1,1,1-trifluorobutan-2-yl]oxolan-2-one.

Molecular Properties

Compound Name(3S)-3-[(2R)-1,1,1-trifluorobutan-2-yl]oxolan-2-one
PubChem CID102223806
Molecular FormulaC8H11F3O2
Molecular Weight196.17 g/mol
Exact Mass196.07
IUPAC Name(3S)-3-[(2R)-1,1,1-trifluorobutan-2-yl]oxolan-2-one
SMILESCC[C@H]([C@@H]1CCOC1=O)C(F)(F)F
InChIInChI=1S/C8H11F3O2/c1-2-6(8(9,10)11)5-3-4-13-7(5)12/h5-6H,2-4H2,1H3/t5-,6+/m0/s1
InChIKeyVEDVRQYHFZTFIW-NTSWFWBYSA-N
XLogP2.14
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.17
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(2R)-1,1,1-trifluorobutan-2-yl]oxolan-2-one?
The IUPAC name of (3S)-3-[(2R)-1,1,1-trifluorobutan-2-yl]oxolan-2-one (CID 102223806) is (3S)-3-[(2R)-1,1,1-trifluorobutan-2-yl]oxolan-2-one.
What is the SMILES notation for (3S)-3-[(2R)-1,1,1-trifluorobutan-2-yl]oxolan-2-one?
The canonical SMILES for (3S)-3-[(2R)-1,1,1-trifluorobutan-2-yl]oxolan-2-one is CC[C@H]([C@@H]1CCOC1=O)C(F)(F)F.
What is the InChIKey of (3S)-3-[(2R)-1,1,1-trifluorobutan-2-yl]oxolan-2-one?
The InChIKey is VEDVRQYHFZTFIW-NTSWFWBYSA-N. The full InChI is InChI=1S/C8H11F3O2/c1-2-6(8(9,10)11)5-3-4-13-7(5)12/h5-6H,2-4H2,1H3/t5-,6+/m0/s1.
What are the key properties of (3S)-3-[(2R)-1,1,1-trifluorobutan-2-yl]oxolan-2-one?
(3S)-3-[(2R)-1,1,1-trifluorobutan-2-yl]oxolan-2-one has a molecular weight of 196.17 g/mol, XLogP of 2.14, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(2R)-1,1,1-trifluorobutan-2-yl]oxolan-2-one is sourced from PubChem (CID 102223806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).