(2R,5R)-5-(trifluoromethyl)oxane-2-carboxylic acid

C7H9F3O3 — CID 171511588

IUPAC(2R,5R)-5-(trifluoromethyl)oxane-2-carboxylic acid
SMILESO=C(O)[C@H]1CC[C@@H](C(F)(F)F)CO1
InChIInChI=1S/C7H9F3O3/c8-7(9,10)4-1-2-5(6(11)12)13-3-4/h4-5H,1-3H2,(H,11,12)/t4-,5-/m1/s1
InChIKeyFHUJOZYSTZDDML-RFZPGFLSSA-N
MW198.14 g/mol
LogP1.43
Rot. Bonds1

About (2R,5R)-5-(trifluoromethyl)oxane-2-carboxylic acid

(2R,5R)-5-(trifluoromethyl)oxane-2-carboxylic acid (PubChem CID 171511588) has the molecular formula C7H9F3O3 and a molecular weight of 198.14 g/mol. Its IUPAC name is (2R,5R)-5-(trifluoromethyl)oxane-2-carboxylic acid.

Molecular Properties

Compound Name(2R,5R)-5-(trifluoromethyl)oxane-2-carboxylic acid
PubChem CID171511588
Molecular FormulaC7H9F3O3
Molecular Weight198.14 g/mol
Exact Mass198.05
IUPAC Name(2R,5R)-5-(trifluoromethyl)oxane-2-carboxylic acid
SMILESO=C(O)[C@H]1CC[C@@H](C(F)(F)F)CO1
InChIInChI=1S/C7H9F3O3/c8-7(9,10)4-1-2-5(6(11)12)13-3-4/h4-5H,1-3H2,(H,11,12)/t4-,5-/m1/s1
InChIKeyFHUJOZYSTZDDML-RFZPGFLSSA-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

(2R,5S)-oxolane-2,5-dicarboxylic acid
CID 12667635
CID 158871362
CID 158871362
dipotassium;oxirane-2-carboxylic acid;dihydroxide
CID 174960947
4-(trifluoromethyl)cyclohexan-1-ol
CID 129011106
2-methyl-2-[4-(trifluoromethyl)cyclohexyl]propanoic acid
CID 84736757
2-[4-(trifluoromethyl)oxan-2-yl]acetic acid
CID 164905433
(2R,4R)-4-hydroxyoxolane-2-carboxylic acid
CID 13314189
(2S,4S)-4-methyloxolane-2-carboxylic acid
CID 140739346
oxolane-2-carboxylic acid;silver
CID 160678639
(6S,8S)-8-(trifluoromethyl)-1,4-dioxaspiro[4.5]decane-6-carboxylic acid
CID 138684443
hafnium;bis(oxolane-2-carboxylic acid);tetrahydrochloride
CID 173287990
oxolan-3-yl-[4-(trifluoromethyl)cyclohexyl]methanone
CID 105099768

Frequently Asked Questions

What is the IUPAC name of (2R,5R)-5-(trifluoromethyl)oxane-2-carboxylic acid?
The IUPAC name of (2R,5R)-5-(trifluoromethyl)oxane-2-carboxylic acid (CID 171511588) is (2R,5R)-5-(trifluoromethyl)oxane-2-carboxylic acid.
What is the SMILES notation for (2R,5R)-5-(trifluoromethyl)oxane-2-carboxylic acid?
The canonical SMILES for (2R,5R)-5-(trifluoromethyl)oxane-2-carboxylic acid is O=C(O)[C@H]1CC[C@@H](C(F)(F)F)CO1.
What is the InChIKey of (2R,5R)-5-(trifluoromethyl)oxane-2-carboxylic acid?
The InChIKey is FHUJOZYSTZDDML-RFZPGFLSSA-N. The full InChI is InChI=1S/C7H9F3O3/c8-7(9,10)4-1-2-5(6(11)12)13-3-4/h4-5H,1-3H2,(H,11,12)/t4-,5-/m1/s1.
What are the key properties of (2R,5R)-5-(trifluoromethyl)oxane-2-carboxylic acid?
(2R,5R)-5-(trifluoromethyl)oxane-2-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 (2R,5R)-5-(trifluoromethyl)oxane-2-carboxylic acid is sourced from PubChem (CID 171511588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).