1,2,3-trimethoxy-5-[(E)-2-(trifluoromethylselanyl)ethenyl]benzene

C12H13F3O3Se — CID 122369230

IUPAC1,2,3-trimethoxy-5-[(E)-2-(trifluoromethylselanyl)ethenyl]benzene
SMILESCOc1cc(/C=C/[Se]C(F)(F)F)cc(OC)c1OC
InChIInChI=1S/C12H13F3O3Se/c1-16-9-6-8(4-5-19-12(13,14)15)7-10(17-2)11(9)18-3/h4-7H,1-3H3/b5-4+
InChIKeyUFSKFVVCYVNTPQ-SNAWJCMRSA-N
MW341.19 g/mol
LogP2.91
Rot. Bonds5

About 1,2,3-trimethoxy-5-[(E)-2-(trifluoromethylselanyl)ethenyl]benzene

1,2,3-trimethoxy-5-[(E)-2-(trifluoromethylselanyl)ethenyl]benzene (PubChem CID 122369230) has the molecular formula C12H13F3O3Se and a molecular weight of 341.19 g/mol. Its IUPAC name is 1,2,3-trimethoxy-5-[(E)-2-(trifluoromethylselanyl)ethenyl]benzene.

Molecular Properties

Compound Name1,2,3-trimethoxy-5-[(E)-2-(trifluoromethylselanyl)ethenyl]benzene
PubChem CID122369230
Molecular FormulaC12H13F3O3Se
Molecular Weight341.19 g/mol
Exact Mass342.00
IUPAC Name1,2,3-trimethoxy-5-[(E)-2-(trifluoromethylselanyl)ethenyl]benzene
SMILESCOc1cc(/C=C/[Se]C(F)(F)F)cc(OC)c1OC
InChIInChI=1S/C12H13F3O3Se/c1-16-9-6-8(4-5-19-12(13,14)15)7-10(17-2)11(9)18-3/h4-7H,1-3H3/b5-4+
InChIKeyUFSKFVVCYVNTPQ-SNAWJCMRSA-N
XLogP2.91
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.19
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[(E)-3,3-dimethylbut-1-enyl]-1,2,3-trimethoxybenzene
CID 20785899
1,2,3-trimethoxy-5-[(E)-2-phenylselanylethenyl]benzene
CID 46201364
5-[2-(4-fluoro-3-methoxyphenyl)ethenyl]-1,2,3-trimethoxybenzene
CID 175460440
1,2,3-trimethoxy-5-[(E)-2-(2,2,2-trifluoroethoxy)ethenyl]benzene
CID 132528887
2,3-dimethoxy-5-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenol
CID 69302242
5-[(E)-2-(4-fluoro-2-methoxyphenyl)ethenyl]-1,2,3-trimethoxybenzene
CID 175460433
1,2,3-trimethoxy-5-[2-(2,4,5-trimethoxyphenyl)ethenyl]benzene
CID 85446251
1,2,3-trimethoxy-5-[(E)-2-(4-methylsulfanylphenyl)ethenyl]benzene
CID 6296346
5-[(E)-2-[4-(bromomethyl)phenyl]ethenyl]-1,2,3-trimethoxybenzene
CID 102253112
sodium [2-methoxy-3-phosphonooxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl] dihydrogen phosphate
CID 10142508
4,4-dimethyl-1-(3,4,5-trimethoxyphenyl)pent-1-en-3-ol
CID 3045164
5-[(E)-2-(4-ethenylphenyl)ethenyl]-1,2,3-trimethoxybenzene
CID 59348795

Frequently Asked Questions

What is the IUPAC name of 1,2,3-trimethoxy-5-[(E)-2-(trifluoromethylselanyl)ethenyl]benzene?
The IUPAC name of 1,2,3-trimethoxy-5-[(E)-2-(trifluoromethylselanyl)ethenyl]benzene (CID 122369230) is 1,2,3-trimethoxy-5-[(E)-2-(trifluoromethylselanyl)ethenyl]benzene.
What is the SMILES notation for 1,2,3-trimethoxy-5-[(E)-2-(trifluoromethylselanyl)ethenyl]benzene?
The canonical SMILES for 1,2,3-trimethoxy-5-[(E)-2-(trifluoromethylselanyl)ethenyl]benzene is COc1cc(/C=C/[Se]C(F)(F)F)cc(OC)c1OC.
What is the InChIKey of 1,2,3-trimethoxy-5-[(E)-2-(trifluoromethylselanyl)ethenyl]benzene?
The InChIKey is UFSKFVVCYVNTPQ-SNAWJCMRSA-N. The full InChI is InChI=1S/C12H13F3O3Se/c1-16-9-6-8(4-5-19-12(13,14)15)7-10(17-2)11(9)18-3/h4-7H,1-3H3/b5-4+.
What are the key properties of 1,2,3-trimethoxy-5-[(E)-2-(trifluoromethylselanyl)ethenyl]benzene?
1,2,3-trimethoxy-5-[(E)-2-(trifluoromethylselanyl)ethenyl]benzene has a molecular weight of 341.19 g/mol, XLogP of 2.91, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-trimethoxy-5-[(E)-2-(trifluoromethylselanyl)ethenyl]benzene is sourced from PubChem (CID 122369230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).