(2-oxo-3,4,5,6,7,7a-hexahydro-1-benzofuran-3a-yl) 2-(trifluoromethyl)prop-2-enoate

C12H13F3O4 — CID 118504400

IUPAC(2-oxo-3,4,5,6,7,7a-hexahydro-1-benzofuran-3a-yl) 2-(trifluoromethyl)prop-2-enoate
SMILESC=C(C(=O)OC12CCCCC1OC(=O)C2)C(F)(F)F
InChIInChI=1S/C12H13F3O4/c1-7(12(13,14)15)10(17)19-11-5-3-2-4-8(11)18-9(16)6-11/h8H,1-6H2
InChIKeyZVTBZFQIIDGTCH-UHFFFAOYSA-N
MW278.23 g/mol
LogP2.28
Rot. Bonds2

About (2-oxo-3,4,5,6,7,7a-hexahydro-1-benzofuran-3a-yl) 2-(trifluoromethyl)prop-2-enoate

(2-oxo-3,4,5,6,7,7a-hexahydro-1-benzofuran-3a-yl) 2-(trifluoromethyl)prop-2-enoate (PubChem CID 118504400) has the molecular formula C12H13F3O4 and a molecular weight of 278.23 g/mol. Its IUPAC name is (2-oxo-3,4,5,6,7,7a-hexahydro-1-benzofuran-3a-yl) 2-(trifluoromethyl)prop-2-enoate.

Molecular Properties

Compound Name(2-oxo-3,4,5,6,7,7a-hexahydro-1-benzofuran-3a-yl) 2-(trifluoromethyl)prop-2-enoate
PubChem CID118504400
Molecular FormulaC12H13F3O4
Molecular Weight278.23 g/mol
Exact Mass278.08
IUPAC Name(2-oxo-3,4,5,6,7,7a-hexahydro-1-benzofuran-3a-yl) 2-(trifluoromethyl)prop-2-enoate
SMILESC=C(C(=O)OC12CCCCC1OC(=O)C2)C(F)(F)F
InChIInChI=1S/C12H13F3O4/c1-7(12(13,14)15)10(17)19-11-5-3-2-4-8(11)18-9(16)6-11/h8H,1-6H2
InChIKeyZVTBZFQIIDGTCH-UHFFFAOYSA-N
XLogP2.28
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.23
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-oxo-3,4,5,6,7,7a-hexahydro-1-benzofuran-3a-yl) 2-(trifluoromethyl)prop-2-enoate?
The IUPAC name of (2-oxo-3,4,5,6,7,7a-hexahydro-1-benzofuran-3a-yl) 2-(trifluoromethyl)prop-2-enoate (CID 118504400) is (2-oxo-3,4,5,6,7,7a-hexahydro-1-benzofuran-3a-yl) 2-(trifluoromethyl)prop-2-enoate.
What is the SMILES notation for (2-oxo-3,4,5,6,7,7a-hexahydro-1-benzofuran-3a-yl) 2-(trifluoromethyl)prop-2-enoate?
The canonical SMILES for (2-oxo-3,4,5,6,7,7a-hexahydro-1-benzofuran-3a-yl) 2-(trifluoromethyl)prop-2-enoate is C=C(C(=O)OC12CCCCC1OC(=O)C2)C(F)(F)F.
What is the InChIKey of (2-oxo-3,4,5,6,7,7a-hexahydro-1-benzofuran-3a-yl) 2-(trifluoromethyl)prop-2-enoate?
The InChIKey is ZVTBZFQIIDGTCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3O4/c1-7(12(13,14)15)10(17)19-11-5-3-2-4-8(11)18-9(16)6-11/h8H,1-6H2.
What are the key properties of (2-oxo-3,4,5,6,7,7a-hexahydro-1-benzofuran-3a-yl) 2-(trifluoromethyl)prop-2-enoate?
(2-oxo-3,4,5,6,7,7a-hexahydro-1-benzofuran-3a-yl) 2-(trifluoromethyl)prop-2-enoate has a molecular weight of 278.23 g/mol, XLogP of 2.28, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-oxo-3,4,5,6,7,7a-hexahydro-1-benzofuran-3a-yl) 2-(trifluoromethyl)prop-2-enoate is sourced from PubChem (CID 118504400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).