(3S)-3-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]oxan-2-one

C7H9F3O3 — CID 131041882

IUPAC(3S)-3-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]oxan-2-one
SMILESO=C1OCCC[C@H]1[C@H](O)C(F)(F)F
InChIInChI=1S/C7H9F3O3/c8-7(9,10)5(11)4-2-1-3-13-6(4)12/h4-5,11H,1-3H2/t4-,5-/m0/s1
InChIKeyTZZMPSIHRQBDPG-WHFBIAKZSA-N
MW198.14 g/mol
LogP0.86
Rot. Bonds1

About (3S)-3-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]oxan-2-one

(3S)-3-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]oxan-2-one (PubChem CID 131041882) has the molecular formula C7H9F3O3 and a molecular weight of 198.14 g/mol. Its IUPAC name is (3S)-3-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]oxan-2-one.

Molecular Properties

Compound Name(3S)-3-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]oxan-2-one
PubChem CID131041882
Molecular FormulaC7H9F3O3
Molecular Weight198.14 g/mol
Exact Mass198.05
IUPAC Name(3S)-3-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]oxan-2-one
SMILESO=C1OCCC[C@H]1[C@H](O)C(F)(F)F
InChIInChI=1S/C7H9F3O3/c8-7(9,10)5(11)4-2-1-3-13-6(4)12/h4-5,11H,1-3H2/t4-,5-/m0/s1
InChIKeyTZZMPSIHRQBDPG-WHFBIAKZSA-N
XLogP0.86
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.14
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-Methyloxane-3-carboxylic acid
CID 60078993
4,4-Difluorooxane-3-carboxylic acid
CID 83480607
rac-(3R,6R)-6-(trifluoromethyl)oxane-3-carboxylic acid
CID 165986479
6,6-Difluorooxane-3-carboxylic acid
CID 164673173
2-(Trifluoromethyl)oxane-3-carboxylic acid
CID 118872018
6-(trifluoromethyl)tetrahydro-2H-pyran-3-carboxylic acid
CID 118872089
trans-6-(Trifluoromethyl)tetrahydropyran-3-carboxylic acid
CID 121290616
2-[2-(Trifluoromethyl)oxan-4-yl]acetic acid
CID 130546073
(3S,6R)-6-(trifluoromethyl)oxane-3-carboxylic acid
CID 142441440
Ethane;6-(trifluoromethyl)oxane-3-carboxylic acid
CID 156872212
5,5-Difluorotetrahydro-2H-pyran-3-carboxylic acid
CID 165431065
(2R,3R)-2-hydroxy-2-(trifluoromethyl)tetrahydropyran-3-carboxylic acid
CID 11264350

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]oxan-2-one?
The IUPAC name of (3S)-3-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]oxan-2-one (CID 131041882) is (3S)-3-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]oxan-2-one.
What is the SMILES notation for (3S)-3-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]oxan-2-one?
The canonical SMILES for (3S)-3-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]oxan-2-one is O=C1OCCC[C@H]1[C@H](O)C(F)(F)F.
What is the InChIKey of (3S)-3-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]oxan-2-one?
The InChIKey is TZZMPSIHRQBDPG-WHFBIAKZSA-N. The full InChI is InChI=1S/C7H9F3O3/c8-7(9,10)5(11)4-2-1-3-13-6(4)12/h4-5,11H,1-3H2/t4-,5-/m0/s1.
What are the key properties of (3S)-3-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]oxan-2-one?
(3S)-3-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]oxan-2-one has a molecular weight of 198.14 g/mol, XLogP of 0.86, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]oxan-2-one is sourced from PubChem (CID 131041882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).