[(1S)-2,2,2-trifluoro-1-[(2R)-oxolan-2-yl]ethyl] 2-methylfuran-3-carboxylate

C12H13F3O4 — CID 97066298

IUPAC[(1S)-2,2,2-trifluoro-1-[(2R)-oxolan-2-yl]ethyl] 2-methylfuran-3-carboxylate
SMILESCc1occc1C(=O)O[C@@H]([C@H]1CCCO1)C(F)(F)F
InChIInChI=1S/C12H13F3O4/c1-7-8(4-6-17-7)11(16)19-10(12(13,14)15)9-3-2-5-18-9/h4,6,9-10H,2-3,5H2,1H3/t9-,10+/m1/s1
InChIKeyLGYKFEUCZNCRQF-ZJUUUORDSA-N
MW278.23 g/mol
LogP2.85
Rot. Bonds3

About [(1S)-2,2,2-trifluoro-1-[(2R)-oxolan-2-yl]ethyl] 2-methylfuran-3-carboxylate

[(1S)-2,2,2-trifluoro-1-[(2R)-oxolan-2-yl]ethyl] 2-methylfuran-3-carboxylate (PubChem CID 97066298) has the molecular formula C12H13F3O4 and a molecular weight of 278.23 g/mol. Its IUPAC name is [(1S)-2,2,2-trifluoro-1-[(2R)-oxolan-2-yl]ethyl] 2-methylfuran-3-carboxylate.

Molecular Properties

Compound Name[(1S)-2,2,2-trifluoro-1-[(2R)-oxolan-2-yl]ethyl] 2-methylfuran-3-carboxylate
PubChem CID97066298
Molecular FormulaC12H13F3O4
Molecular Weight278.23 g/mol
Exact Mass278.08
IUPAC Name[(1S)-2,2,2-trifluoro-1-[(2R)-oxolan-2-yl]ethyl] 2-methylfuran-3-carboxylate
SMILESCc1occc1C(=O)O[C@@H]([C@H]1CCCO1)C(F)(F)F
InChIInChI=1S/C12H13F3O4/c1-7-8(4-6-17-7)11(16)19-10(12(13,14)15)9-3-2-5-18-9/h4,6,9-10H,2-3,5H2,1H3/t9-,10+/m1/s1
InChIKeyLGYKFEUCZNCRQF-ZJUUUORDSA-N
XLogP2.85
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.23
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1S)-2,2,2-trifluoro-1-[(2R)-oxolan-2-yl]ethyl] 2-methylfuran-3-carboxylate?
The IUPAC name of [(1S)-2,2,2-trifluoro-1-[(2R)-oxolan-2-yl]ethyl] 2-methylfuran-3-carboxylate (CID 97066298) is [(1S)-2,2,2-trifluoro-1-[(2R)-oxolan-2-yl]ethyl] 2-methylfuran-3-carboxylate.
What is the SMILES notation for [(1S)-2,2,2-trifluoro-1-[(2R)-oxolan-2-yl]ethyl] 2-methylfuran-3-carboxylate?
The canonical SMILES for [(1S)-2,2,2-trifluoro-1-[(2R)-oxolan-2-yl]ethyl] 2-methylfuran-3-carboxylate is Cc1occc1C(=O)O[C@@H]([C@H]1CCCO1)C(F)(F)F.
What is the InChIKey of [(1S)-2,2,2-trifluoro-1-[(2R)-oxolan-2-yl]ethyl] 2-methylfuran-3-carboxylate?
The InChIKey is LGYKFEUCZNCRQF-ZJUUUORDSA-N. The full InChI is InChI=1S/C12H13F3O4/c1-7-8(4-6-17-7)11(16)19-10(12(13,14)15)9-3-2-5-18-9/h4,6,9-10H,2-3,5H2,1H3/t9-,10+/m1/s1.
What are the key properties of [(1S)-2,2,2-trifluoro-1-[(2R)-oxolan-2-yl]ethyl] 2-methylfuran-3-carboxylate?
[(1S)-2,2,2-trifluoro-1-[(2R)-oxolan-2-yl]ethyl] 2-methylfuran-3-carboxylate has a molecular weight of 278.23 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2,2,2-trifluoro-1-[(2R)-oxolan-2-yl]ethyl] 2-methylfuran-3-carboxylate is sourced from PubChem (CID 97066298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).