(3Z,3aS,7aS)-7a-methyl-3-[[3-(trifluoromethyl)phenyl]methylidene]-3a,4-dihydro-1-benzofuran-5-one

C17H15F3O2 — CID 134960745

IUPAC(3Z,3aS,7aS)-7a-methyl-3-[[3-(trifluoromethyl)phenyl]methylidene]-3a,4-dihydro-1-benzofuran-5-one
SMILESC[C@]12C=CC(=O)C[C@H]1/C(=C/c1cccc(C(F)(F)F)c1)CO2
InChIInChI=1S/C17H15F3O2/c1-16-6-5-14(21)9-15(16)12(10-22-16)7-11-3-2-4-13(8-11)17(18,19)20/h2-8,15H,9-10H2,1H3/b12-7+/t15-,16-/m0/s1
InChIKeyNUNFINFIKCOPBN-FKZPHDOYSA-N
MW308.30 g/mol
LogP4.02
Rot. Bonds1

About (3Z,3aS,7aS)-7a-methyl-3-[[3-(trifluoromethyl)phenyl]methylidene]-3a,4-dihydro-1-benzofuran-5-one

(3Z,3aS,7aS)-7a-methyl-3-[[3-(trifluoromethyl)phenyl]methylidene]-3a,4-dihydro-1-benzofuran-5-one (PubChem CID 134960745) has the molecular formula C17H15F3O2 and a molecular weight of 308.30 g/mol. Its IUPAC name is (3Z,3aS,7aS)-7a-methyl-3-[[3-(trifluoromethyl)phenyl]methylidene]-3a,4-dihydro-1-benzofuran-5-one.

Molecular Properties

Compound Name(3Z,3aS,7aS)-7a-methyl-3-[[3-(trifluoromethyl)phenyl]methylidene]-3a,4-dihydro-1-benzofuran-5-one
PubChem CID134960745
Molecular FormulaC17H15F3O2
Molecular Weight308.30 g/mol
Exact Mass308.10
IUPAC Name(3Z,3aS,7aS)-7a-methyl-3-[[3-(trifluoromethyl)phenyl]methylidene]-3a,4-dihydro-1-benzofuran-5-one
SMILESC[C@]12C=CC(=O)C[C@H]1/C(=C/c1cccc(C(F)(F)F)c1)CO2
InChIInChI=1S/C17H15F3O2/c1-16-6-5-14(21)9-15(16)12(10-22-16)7-11-3-2-4-13(8-11)17(18,19)20/h2-8,15H,9-10H2,1H3/b12-7+/t15-,16-/m0/s1
InChIKeyNUNFINFIKCOPBN-FKZPHDOYSA-N
XLogP4.02
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.30
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(3S,4R,4aS)-7-methyl-4-phenyl-3-(trifluoromethyl)-3,4,4a,5-tetrahydro-1H-cyclopenta[c]pyran-6-one
CID 101766100
(3E,3aR,7aR)-3-[(4-fluorophenyl)methylidene]-7a-methyl-3a,4-dihydro-1-benzofuran-5-one
CID 122393192
(3E,3aR,7aR)-7a-methyl-3-[[4-(trifluoromethyl)phenyl]methylidene]-3a,4-dihydro-1-benzofuran-5-one
CID 122393196
(3e,3Ar,6e,10e,11ar)-6,10-dimethyl-3-(3-(trifluoromethyl)benzylidene)-3,3a,4,5,8,9-hexahydrocyclodeca[b]furan-2(11ah)-one
CID 129884828
(3S,4R,4aR)-7-methyl-4-phenyl-3-(trifluoromethyl)-3,4,4a,5-tetrahydro-1H-cyclopenta[c]pyran-6-one
CID 134971863
(3R,3aR,7aR)-3-[1-(2-fluorophenyl)ethenyl]-7a-methyl-2,3,3a,4-tetrahydro-1-benzofuran-5-one
CID 138980223
(6R,7aR)-7a-[(2S)-1-(2,5-difluoro-4-methylphenyl)propan-2-yl]-6-(2-fluoroprop-2-enyl)-2,3,6,7-tetrahydro-1-benzofuran-5-one
CID 126545405
(3E,3aR,7aR)-3-[(3-ethenylphenyl)methylidene]-7a-methyl-3a,4-dihydro-1-benzofuran-5-one
CID 122393193
(3E,3aR,7aR)-3-benzylidene-7a-methyl-3a,4-dihydro-1-benzofuran-5-one
CID 122393199
(3E,3aS,7aS)-3-benzylidene-7a-methyl-3a,4-dihydro-1-benzofuran-5-one
CID 134842665
(3E,3aS,7aS)-7a-methyl-3-[(4-methylphenyl)methylidene]-3a,4-dihydro-1-benzofuran-5-one
CID 134947682
(3Z,3aS,7aS)-7a-methyl-3-(2-phenylmethoxyethylidene)-3a,4-dihydro-1-benzofuran-5-one
CID 134960487

Frequently Asked Questions

What is the IUPAC name of (3Z,3aS,7aS)-7a-methyl-3-[[3-(trifluoromethyl)phenyl]methylidene]-3a,4-dihydro-1-benzofuran-5-one?
The IUPAC name of (3Z,3aS,7aS)-7a-methyl-3-[[3-(trifluoromethyl)phenyl]methylidene]-3a,4-dihydro-1-benzofuran-5-one (CID 134960745) is (3Z,3aS,7aS)-7a-methyl-3-[[3-(trifluoromethyl)phenyl]methylidene]-3a,4-dihydro-1-benzofuran-5-one.
What is the SMILES notation for (3Z,3aS,7aS)-7a-methyl-3-[[3-(trifluoromethyl)phenyl]methylidene]-3a,4-dihydro-1-benzofuran-5-one?
The canonical SMILES for (3Z,3aS,7aS)-7a-methyl-3-[[3-(trifluoromethyl)phenyl]methylidene]-3a,4-dihydro-1-benzofuran-5-one is C[C@]12C=CC(=O)C[C@H]1/C(=C/c1cccc(C(F)(F)F)c1)CO2.
What is the InChIKey of (3Z,3aS,7aS)-7a-methyl-3-[[3-(trifluoromethyl)phenyl]methylidene]-3a,4-dihydro-1-benzofuran-5-one?
The InChIKey is NUNFINFIKCOPBN-FKZPHDOYSA-N. The full InChI is InChI=1S/C17H15F3O2/c1-16-6-5-14(21)9-15(16)12(10-22-16)7-11-3-2-4-13(8-11)17(18,19)20/h2-8,15H,9-10H2,1H3/b12-7+/t15-,16-/m0/s1.
What are the key properties of (3Z,3aS,7aS)-7a-methyl-3-[[3-(trifluoromethyl)phenyl]methylidene]-3a,4-dihydro-1-benzofuran-5-one?
(3Z,3aS,7aS)-7a-methyl-3-[[3-(trifluoromethyl)phenyl]methylidene]-3a,4-dihydro-1-benzofuran-5-one has a molecular weight of 308.30 g/mol, XLogP of 4.02, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z,3aS,7aS)-7a-methyl-3-[[3-(trifluoromethyl)phenyl]methylidene]-3a,4-dihydro-1-benzofuran-5-one is sourced from PubChem (CID 134960745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).