(1S)-1-ethenyl-7-(trifluoromethyl)-3,4-dihydro-1H-isochromene

C12H11F3O — CID 134967678

IUPAC(1S)-1-ethenyl-7-(trifluoromethyl)-3,4-dihydro-1H-isochromene
SMILESC=C[C@@H]1OCCc2ccc(C(F)(F)F)cc21
InChIInChI=1S/C12H11F3O/c1-2-11-10-7-9(12(13,14)15)4-3-8(10)5-6-16-11/h2-4,7,11H,1,5-6H2/t11-/m0/s1
InChIKeyGQTATXJGBFWUDR-NSHDSACASA-N
MW228.21 g/mol
LogP3.51
Rot. Bonds1

About (1S)-1-ethenyl-7-(trifluoromethyl)-3,4-dihydro-1H-isochromene

(1S)-1-ethenyl-7-(trifluoromethyl)-3,4-dihydro-1H-isochromene (PubChem CID 134967678) has the molecular formula C12H11F3O and a molecular weight of 228.21 g/mol. Its IUPAC name is (1S)-1-ethenyl-7-(trifluoromethyl)-3,4-dihydro-1H-isochromene.

Molecular Properties

Compound Name(1S)-1-ethenyl-7-(trifluoromethyl)-3,4-dihydro-1H-isochromene
PubChem CID134967678
Molecular FormulaC12H11F3O
Molecular Weight228.21 g/mol
Exact Mass228.08
IUPAC Name(1S)-1-ethenyl-7-(trifluoromethyl)-3,4-dihydro-1H-isochromene
SMILESC=C[C@@H]1OCCc2ccc(C(F)(F)F)cc21
InChIInChI=1S/C12H11F3O/c1-2-11-10-7-9(12(13,14)15)4-3-8(10)5-6-16-11/h2-4,7,11H,1,5-6H2/t11-/m0/s1
InChIKeyGQTATXJGBFWUDR-NSHDSACASA-N
XLogP3.51
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.21
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Isochromane
CID 96266
2H-Pyran, tetrahydro-4-methylene-2-phenyl-
CID 108444
Naphthalene 1,2-oxide
CID 108063
Naphthalan
CID 588214
2-[4-(Trifluoromethyl)phenyl]oxirane
CID 9990016
1H-2-Benzopyran, 3,4-dihydro-4-methyl-
CID 117299
Naphthalene 1,2-oxide, (-)-
CID 11094749
3,4-Dimethylstyrene oxide
CID 159631
4-butyl-3-fluoro-1H-isochromene
CID 11310262
7-Fluoro-3,4-dihydro-1H-2-benzopyran
CID 21730273
4-butyl-3-fluoro-1-methyl-1H-isochromene
CID 101716711
1,4-dibutyl-3-fluoro-1H-isochromene
CID 101716712

Frequently Asked Questions

What is the IUPAC name of (1S)-1-ethenyl-7-(trifluoromethyl)-3,4-dihydro-1H-isochromene?
The IUPAC name of (1S)-1-ethenyl-7-(trifluoromethyl)-3,4-dihydro-1H-isochromene (CID 134967678) is (1S)-1-ethenyl-7-(trifluoromethyl)-3,4-dihydro-1H-isochromene.
What is the SMILES notation for (1S)-1-ethenyl-7-(trifluoromethyl)-3,4-dihydro-1H-isochromene?
The canonical SMILES for (1S)-1-ethenyl-7-(trifluoromethyl)-3,4-dihydro-1H-isochromene is C=C[C@@H]1OCCc2ccc(C(F)(F)F)cc21.
What is the InChIKey of (1S)-1-ethenyl-7-(trifluoromethyl)-3,4-dihydro-1H-isochromene?
The InChIKey is GQTATXJGBFWUDR-NSHDSACASA-N. The full InChI is InChI=1S/C12H11F3O/c1-2-11-10-7-9(12(13,14)15)4-3-8(10)5-6-16-11/h2-4,7,11H,1,5-6H2/t11-/m0/s1.
What are the key properties of (1S)-1-ethenyl-7-(trifluoromethyl)-3,4-dihydro-1H-isochromene?
(1S)-1-ethenyl-7-(trifluoromethyl)-3,4-dihydro-1H-isochromene has a molecular weight of 228.21 g/mol, XLogP of 3.51, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-ethenyl-7-(trifluoromethyl)-3,4-dihydro-1H-isochromene is sourced from PubChem (CID 134967678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).