2-[(3R,5S)-5-(trifluoromethyl)oxolan-3-yl]acetic acid

C7H9F3O3 — CID 155858404

IUPAC2-[(3R,5S)-5-(trifluoromethyl)oxolan-3-yl]acetic acid
SMILESO=C(O)C[C@@H]1CO[C@H](C(F)(F)F)C1
InChIInChI=1S/C7H9F3O3/c8-7(9,10)5-1-4(3-13-5)2-6(11)12/h4-5H,1-3H2,(H,11,12)/t4-,5+/m1/s1
InChIKeyWYPTXJHMJDQCEW-UHNVWZDZSA-N
MW198.14 g/mol
LogP1.43
Rot. Bonds2

About 2-[(3R,5S)-5-(trifluoromethyl)oxolan-3-yl]acetic acid

2-[(3R,5S)-5-(trifluoromethyl)oxolan-3-yl]acetic acid (PubChem CID 155858404) has the molecular formula C7H9F3O3 and a molecular weight of 198.14 g/mol. Its IUPAC name is 2-[(3R,5S)-5-(trifluoromethyl)oxolan-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,5S)-5-(trifluoromethyl)oxolan-3-yl]acetic acid
PubChem CID155858404
Molecular FormulaC7H9F3O3
Molecular Weight198.14 g/mol
Exact Mass198.05
IUPAC Name2-[(3R,5S)-5-(trifluoromethyl)oxolan-3-yl]acetic acid
SMILESO=C(O)C[C@@H]1CO[C@H](C(F)(F)F)C1
InChIInChI=1S/C7H9F3O3/c8-7(9,10)5-1-4(3-13-5)2-6(11)12/h4-5H,1-3H2,(H,11,12)/t4-,5+/m1/s1
InChIKeyWYPTXJHMJDQCEW-UHNVWZDZSA-N
XLogP1.43
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 ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R,5S)-5-(trifluoromethyl)oxolan-3-yl]acetic acid?
The IUPAC name of 2-[(3R,5S)-5-(trifluoromethyl)oxolan-3-yl]acetic acid (CID 155858404) is 2-[(3R,5S)-5-(trifluoromethyl)oxolan-3-yl]acetic acid.
What is the SMILES notation for 2-[(3R,5S)-5-(trifluoromethyl)oxolan-3-yl]acetic acid?
The canonical SMILES for 2-[(3R,5S)-5-(trifluoromethyl)oxolan-3-yl]acetic acid is O=C(O)C[C@@H]1CO[C@H](C(F)(F)F)C1.
What is the InChIKey of 2-[(3R,5S)-5-(trifluoromethyl)oxolan-3-yl]acetic acid?
The InChIKey is WYPTXJHMJDQCEW-UHNVWZDZSA-N. The full InChI is InChI=1S/C7H9F3O3/c8-7(9,10)5-1-4(3-13-5)2-6(11)12/h4-5H,1-3H2,(H,11,12)/t4-,5+/m1/s1.
What are the key properties of 2-[(3R,5S)-5-(trifluoromethyl)oxolan-3-yl]acetic acid?
2-[(3R,5S)-5-(trifluoromethyl)oxolan-3-yl]acetic acid has a molecular weight of 198.14 g/mol, XLogP of 1.43, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,5S)-5-(trifluoromethyl)oxolan-3-yl]acetic acid is sourced from PubChem (CID 155858404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).