4-hydroxy-3-(2,2,2-trifluoroethyl)oxane-3-carboxylic acid

C8H11F3O4 — CID 84792077

IUPAC4-hydroxy-3-(2,2,2-trifluoroethyl)oxane-3-carboxylic acid
SMILESO=C(O)C1(CC(F)(F)F)COCCC1O
InChIInChI=1S/C8H11F3O4/c9-8(10,11)3-7(6(13)14)4-15-2-1-5(7)12/h5,12H,1-4H2,(H,13,14)
InChIKeyBUPNVZPNHDPEDV-UHFFFAOYSA-N
MW228.17 g/mol
LogP0.79
Rot. Bonds2

About 4-hydroxy-3-(2,2,2-trifluoroethyl)oxane-3-carboxylic acid

4-hydroxy-3-(2,2,2-trifluoroethyl)oxane-3-carboxylic acid (PubChem CID 84792077) has the molecular formula C8H11F3O4 and a molecular weight of 228.17 g/mol. Its IUPAC name is 4-hydroxy-3-(2,2,2-trifluoroethyl)oxane-3-carboxylic acid.

Molecular Properties

Compound Name4-hydroxy-3-(2,2,2-trifluoroethyl)oxane-3-carboxylic acid
PubChem CID84792077
Molecular FormulaC8H11F3O4
Molecular Weight228.17 g/mol
Exact Mass228.06
IUPAC Name4-hydroxy-3-(2,2,2-trifluoroethyl)oxane-3-carboxylic acid
SMILESO=C(O)C1(CC(F)(F)F)COCCC1O
InChIInChI=1S/C8H11F3O4/c9-8(10,11)3-7(6(13)14)4-15-2-1-5(7)12/h5,12H,1-4H2,(H,13,14)
InChIKeyBUPNVZPNHDPEDV-UHFFFAOYSA-N
XLogP0.79
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.17
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-3-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]oxan-2-one
CID 131041882
3-ethoxycarbonyl-3-fluoro-4-hydroxytetrahydro-4H-pyran
CID 19783098
2-(Trifluoromethyl)oxane-3-carboxylic acid
CID 118872018
(3S,4R,5R)-4-hydroxy-3-[(1S)-1-hydroxyethyl]-3,5-dimethyloxan-2-one
CID 131067436
3-[3-(2,2,2-Trifluoroethoxy)propyl]oxane-3-carboxylic acid
CID 55150695
2,2-Difluoro-3-hydroxy-3-(oxan-4-yl)propanoic acid
CID 62397657
2,2-Difluoro-3-hydroxy-3-(oxan-3-yl)propanoic acid
CID 63740791
Ethyl 2,2-difluoro-2-(4-hydroxy-2-methyloxan-4-yl)acetate
CID 64137248
2,2-Difluoro-2-(4-hydroxy-2-methyloxan-4-yl)acetic acid
CID 64139306
4-(3,3,3-Trifluoro-2-hydroxypropyl)oxane-4-carboxylic acid
CID 79425173
3-(3,3,3-Trifluoro-2-hydroxypropyl)oxolane-3-carboxylic acid
CID 79425718
2,2-Difluoro-2-(4-hydroxy-2,6-dimethyloxan-4-yl)acetic acid
CID 81853375

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-(2,2,2-trifluoroethyl)oxane-3-carboxylic acid?
The IUPAC name of 4-hydroxy-3-(2,2,2-trifluoroethyl)oxane-3-carboxylic acid (CID 84792077) is 4-hydroxy-3-(2,2,2-trifluoroethyl)oxane-3-carboxylic acid.
What is the SMILES notation for 4-hydroxy-3-(2,2,2-trifluoroethyl)oxane-3-carboxylic acid?
The canonical SMILES for 4-hydroxy-3-(2,2,2-trifluoroethyl)oxane-3-carboxylic acid is O=C(O)C1(CC(F)(F)F)COCCC1O.
What is the InChIKey of 4-hydroxy-3-(2,2,2-trifluoroethyl)oxane-3-carboxylic acid?
The InChIKey is BUPNVZPNHDPEDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11F3O4/c9-8(10,11)3-7(6(13)14)4-15-2-1-5(7)12/h5,12H,1-4H2,(H,13,14).
What are the key properties of 4-hydroxy-3-(2,2,2-trifluoroethyl)oxane-3-carboxylic acid?
4-hydroxy-3-(2,2,2-trifluoroethyl)oxane-3-carboxylic acid has a molecular weight of 228.17 g/mol, XLogP of 0.79, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-(2,2,2-trifluoroethyl)oxane-3-carboxylic acid is sourced from PubChem (CID 84792077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).