(3S,6R)-6-(trifluoromethyl)oxane-3-carboxylic acid

C7H9F3O3 — CID 142441440

IUPAC(3S,6R)-6-(trifluoromethyl)oxane-3-carboxylic acid
SMILESO=C(O)[C@H]1CC[C@H](C(F)(F)F)OC1
InChIInChI=1S/C7H9F3O3/c8-7(9,10)5-2-1-4(3-13-5)6(11)12/h4-5H,1-3H2,(H,11,12)/t4-,5+/m0/s1
InChIKeyDVWUKMBFEJJCFD-CRCLSJGQSA-N
MW198.14 g/mol
LogP1.43
Rot. Bonds1

About (3S,6R)-6-(trifluoromethyl)oxane-3-carboxylic acid

(3S,6R)-6-(trifluoromethyl)oxane-3-carboxylic acid (PubChem CID 142441440) has the molecular formula C7H9F3O3 and a molecular weight of 198.14 g/mol. Its IUPAC name is (3S,6R)-6-(trifluoromethyl)oxane-3-carboxylic acid.

Molecular Properties

Compound Name(3S,6R)-6-(trifluoromethyl)oxane-3-carboxylic acid
PubChem CID142441440
Molecular FormulaC7H9F3O3
Molecular Weight198.14 g/mol
Exact Mass198.05
IUPAC Name(3S,6R)-6-(trifluoromethyl)oxane-3-carboxylic acid
SMILESO=C(O)[C@H]1CC[C@H](C(F)(F)F)OC1
InChIInChI=1S/C7H9F3O3/c8-7(9,10)5-2-1-4(3-13-5)6(11)12/h4-5H,1-3H2,(H,11,12)/t4-,5+/m0/s1
InChIKeyDVWUKMBFEJJCFD-CRCLSJGQSA-N
XLogP1.43
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.14
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4,4-Difluorooxane-3-carboxylic acid
CID 83480607
rac-(3R,6R)-6-(trifluoromethyl)oxane-3-carboxylic acid
CID 165986479
(3S)-3-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]oxan-2-one
CID 131041882
6,6-Difluorooxane-3-carboxylic acid
CID 164673173
Ethyl 6-(trifluoromethyl)oxane-3-carboxylate
CID 117688941
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
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,6R)-6-(trifluoromethyl)oxane-3-carboxylic acid?
The IUPAC name of (3S,6R)-6-(trifluoromethyl)oxane-3-carboxylic acid (CID 142441440) is (3S,6R)-6-(trifluoromethyl)oxane-3-carboxylic acid.
What is the SMILES notation for (3S,6R)-6-(trifluoromethyl)oxane-3-carboxylic acid?
The canonical SMILES for (3S,6R)-6-(trifluoromethyl)oxane-3-carboxylic acid is O=C(O)[C@H]1CC[C@H](C(F)(F)F)OC1.
What is the InChIKey of (3S,6R)-6-(trifluoromethyl)oxane-3-carboxylic acid?
The InChIKey is DVWUKMBFEJJCFD-CRCLSJGQSA-N. The full InChI is InChI=1S/C7H9F3O3/c8-7(9,10)5-2-1-4(3-13-5)6(11)12/h4-5H,1-3H2,(H,11,12)/t4-,5+/m0/s1.
What are the key properties of (3S,6R)-6-(trifluoromethyl)oxane-3-carboxylic acid?
(3S,6R)-6-(trifluoromethyl)oxane-3-carboxylic acid has a molecular weight of 198.14 g/mol, XLogP of 1.43, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R)-6-(trifluoromethyl)oxane-3-carboxylic acid is sourced from PubChem (CID 142441440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).