4-(2,2,2-trifluoroethyl)oxolane-3-carboxylic acid

C7H9F3O3 — CID 84774751

IUPAC4-(2,2,2-trifluoroethyl)oxolane-3-carboxylic acid
SMILESO=C(O)C1COCC1CC(F)(F)F
InChIInChI=1S/C7H9F3O3/c8-7(9,10)1-4-2-13-3-5(4)6(11)12/h4-5H,1-3H2,(H,11,12)
InChIKeyHMVCMNRYQSKYTQ-UHFFFAOYSA-N
MW198.14 g/mol
LogP1.29
Rot. Bonds2

About 4-(2,2,2-trifluoroethyl)oxolane-3-carboxylic acid

4-(2,2,2-trifluoroethyl)oxolane-3-carboxylic acid (PubChem CID 84774751) has the molecular formula C7H9F3O3 and a molecular weight of 198.14 g/mol. Its IUPAC name is 4-(2,2,2-trifluoroethyl)oxolane-3-carboxylic acid.

Molecular Properties

Compound Name4-(2,2,2-trifluoroethyl)oxolane-3-carboxylic acid
PubChem CID84774751
Molecular FormulaC7H9F3O3
Molecular Weight198.14 g/mol
Exact Mass198.05
IUPAC Name4-(2,2,2-trifluoroethyl)oxolane-3-carboxylic acid
SMILESO=C(O)C1COCC1CC(F)(F)F
InChIInChI=1S/C7H9F3O3/c8-7(9,10)1-4-2-13-3-5(4)6(11)12/h4-5H,1-3H2,(H,11,12)
InChIKeyHMVCMNRYQSKYTQ-UHFFFAOYSA-N
XLogP1.29
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.14
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3S,4R)-oxolane-3,4-dicarboxylic acid
CID 45084963
2-(2,2,2-trifluoroethyl)cyclohexane-1-carboxylic acid
CID 175486493
4-(2-methylpropyl)oxolane-3-carboxylic acid
CID 84766287
4-methyloxolane-3-carboxylic acid
CID 83669962
1,1-dioxo-4-(2,2,2-trifluoroethyl)thiane-3-carboxylic acid
CID 84806569
1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxylic acid
CID 84815796
4-[propyl(3,3,3-trifluoropropanoyl)amino]oxolane-3-carboxylic acid
CID 66252612
methyl 2,2-difluoro-3-(4-methyloxolan-3-yl)propanoate
CID 10465636
4-[methyl-[2-(2,2,2-trifluoroethylamino)acetyl]amino]oxolane-3-carboxylic acid
CID 79260757
methyl (3R,4R)-4-(2-diethoxyphosphoryl-2,2-difluoroethyl)oxolane-3-carboxylate
CID 101082236
4-amino-N-(3,3,3-trifluoropropyl)oxolane-3-carboxamide
CID 66237706
4-[2-(2,2,2-trifluoroethoxy)ethylcarbamoylamino]oxolane-3-carboxylic acid
CID 66240776

Frequently Asked Questions

What is the IUPAC name of 4-(2,2,2-trifluoroethyl)oxolane-3-carboxylic acid?
The IUPAC name of 4-(2,2,2-trifluoroethyl)oxolane-3-carboxylic acid (CID 84774751) is 4-(2,2,2-trifluoroethyl)oxolane-3-carboxylic acid.
What is the SMILES notation for 4-(2,2,2-trifluoroethyl)oxolane-3-carboxylic acid?
The canonical SMILES for 4-(2,2,2-trifluoroethyl)oxolane-3-carboxylic acid is O=C(O)C1COCC1CC(F)(F)F.
What is the InChIKey of 4-(2,2,2-trifluoroethyl)oxolane-3-carboxylic acid?
The InChIKey is HMVCMNRYQSKYTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F3O3/c8-7(9,10)1-4-2-13-3-5(4)6(11)12/h4-5H,1-3H2,(H,11,12).
What are the key properties of 4-(2,2,2-trifluoroethyl)oxolane-3-carboxylic acid?
4-(2,2,2-trifluoroethyl)oxolane-3-carboxylic acid has a molecular weight of 198.14 g/mol, XLogP of 1.29, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2,2-trifluoroethyl)oxolane-3-carboxylic acid is sourced from PubChem (CID 84774751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).