(3aS,7aS)-3a-methyl-6-(trifluoromethyl)-3,4,5,7a-tetrahydro-1-benzofuran-2-one

C10H11F3O2 — CID 169408884

IUPAC(3aS,7aS)-3a-methyl-6-(trifluoromethyl)-3,4,5,7a-tetrahydro-1-benzofuran-2-one
SMILESC[C@@]12CCC(C(F)(F)F)=C[C@@H]1OC(=O)C2
InChIInChI=1S/C10H11F3O2/c1-9-3-2-6(10(11,12)13)4-7(9)15-8(14)5-9/h4,7H,2-3,5H2,1H3/t7-,9-/m0/s1
InChIKeyOYZAPTXAPSBORQ-CBAPKCEASA-N
MW220.19 g/mol
LogP2.59
Rot. Bonds

About (3aS,7aS)-3a-methyl-6-(trifluoromethyl)-3,4,5,7a-tetrahydro-1-benzofuran-2-one

(3aS,7aS)-3a-methyl-6-(trifluoromethyl)-3,4,5,7a-tetrahydro-1-benzofuran-2-one (PubChem CID 169408884) has the molecular formula C10H11F3O2 and a molecular weight of 220.19 g/mol. Its IUPAC name is (3aS,7aS)-3a-methyl-6-(trifluoromethyl)-3,4,5,7a-tetrahydro-1-benzofuran-2-one.

Molecular Properties

Compound Name(3aS,7aS)-3a-methyl-6-(trifluoromethyl)-3,4,5,7a-tetrahydro-1-benzofuran-2-one
PubChem CID169408884
Molecular FormulaC10H11F3O2
Molecular Weight220.19 g/mol
Exact Mass220.07
IUPAC Name(3aS,7aS)-3a-methyl-6-(trifluoromethyl)-3,4,5,7a-tetrahydro-1-benzofuran-2-one
SMILESC[C@@]12CCC(C(F)(F)F)=C[C@@H]1OC(=O)C2
InChIInChI=1S/C10H11F3O2/c1-9-3-2-6(10(11,12)13)4-7(9)15-8(14)5-9/h4,7H,2-3,5H2,1H3/t7-,9-/m0/s1
InChIKeyOYZAPTXAPSBORQ-CBAPKCEASA-N
XLogP2.59
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.19
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3aS,7aS)-3a-methyl-6-(trifluoromethyl)-3,4,5,7a-tetrahydro-1-benzofuran-2-one?
The IUPAC name of (3aS,7aS)-3a-methyl-6-(trifluoromethyl)-3,4,5,7a-tetrahydro-1-benzofuran-2-one (CID 169408884) is (3aS,7aS)-3a-methyl-6-(trifluoromethyl)-3,4,5,7a-tetrahydro-1-benzofuran-2-one.
What is the SMILES notation for (3aS,7aS)-3a-methyl-6-(trifluoromethyl)-3,4,5,7a-tetrahydro-1-benzofuran-2-one?
The canonical SMILES for (3aS,7aS)-3a-methyl-6-(trifluoromethyl)-3,4,5,7a-tetrahydro-1-benzofuran-2-one is C[C@@]12CCC(C(F)(F)F)=C[C@@H]1OC(=O)C2.
What is the InChIKey of (3aS,7aS)-3a-methyl-6-(trifluoromethyl)-3,4,5,7a-tetrahydro-1-benzofuran-2-one?
The InChIKey is OYZAPTXAPSBORQ-CBAPKCEASA-N. The full InChI is InChI=1S/C10H11F3O2/c1-9-3-2-6(10(11,12)13)4-7(9)15-8(14)5-9/h4,7H,2-3,5H2,1H3/t7-,9-/m0/s1.
What are the key properties of (3aS,7aS)-3a-methyl-6-(trifluoromethyl)-3,4,5,7a-tetrahydro-1-benzofuran-2-one?
(3aS,7aS)-3a-methyl-6-(trifluoromethyl)-3,4,5,7a-tetrahydro-1-benzofuran-2-one has a molecular weight of 220.19 g/mol, XLogP of 2.59, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aS)-3a-methyl-6-(trifluoromethyl)-3,4,5,7a-tetrahydro-1-benzofuran-2-one is sourced from PubChem (CID 169408884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).