2-methyl-3-[2-(trifluoromethyl)phenyl]seleninylbut-3-en-2-ol

C12H13F3O2Se — CID 134897558

IUPAC2-methyl-3-[2-(trifluoromethyl)phenyl]seleninylbut-3-en-2-ol
SMILESC=C([Se](=O)c1ccccc1C(F)(F)F)C(C)(C)O
InChIInChI=1S/C12H13F3O2Se/c1-8(11(2,3)16)18(17)10-7-5-4-6-9(10)12(13,14)15/h4-7,16H,1H2,2-3H3
InChIKeyXFCKMKGTZLPULC-UHFFFAOYSA-N
MW325.19 g/mol
LogP2.20
Rot. Bonds3

About 2-methyl-3-[2-(trifluoromethyl)phenyl]seleninylbut-3-en-2-ol

2-methyl-3-[2-(trifluoromethyl)phenyl]seleninylbut-3-en-2-ol (PubChem CID 134897558) has the molecular formula C12H13F3O2Se and a molecular weight of 325.19 g/mol. Its IUPAC name is 2-methyl-3-[2-(trifluoromethyl)phenyl]seleninylbut-3-en-2-ol.

Molecular Properties

Compound Name2-methyl-3-[2-(trifluoromethyl)phenyl]seleninylbut-3-en-2-ol
PubChem CID134897558
Molecular FormulaC12H13F3O2Se
Molecular Weight325.19 g/mol
Exact Mass326.00
IUPAC Name2-methyl-3-[2-(trifluoromethyl)phenyl]seleninylbut-3-en-2-ol
SMILESC=C([Se](=O)c1ccccc1C(F)(F)F)C(C)(C)O
InChIInChI=1S/C12H13F3O2Se/c1-8(11(2,3)16)18(17)10-7-5-4-6-9(10)12(13,14)15/h4-7,16H,1H2,2-3H3
InChIKeyXFCKMKGTZLPULC-UHFFFAOYSA-N
XLogP2.20
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.19
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-Buten-2-ol, 2-methyl-4-phenyl-, (3E)-
CID 6282889
1-Penten-3-ol, 3-methyl-1-phenyl-
CID 112474
(E)-1,1,1-trifluoro-4-phenylbut-3-en-2-ol
CID 10176582
2-Methyl-4-[4-(trifluoromethyl)phenyl]but-3-yn-2-ol
CID 11528711
1-Penten-3-ol, 3-methyl-1-phenyl-, (1Z)-
CID 6450402
(3E,5E)-2-methyl-6-phenylhepta-3,5-dien-2-ol
CID 118715381
(E)-2-methyl-4-[4-(trifluoromethyl)phenyl]but-3-en-2-ol
CID 21676526
(Hexafluoro-2-hydroxylpropyl)styrene
CID 54236329
4-(4-Fluorophenyl)-2-methylbut-3-en-2-ol
CID 101429404
(1e)-3-Methyl-1-phenyl-1-penten-3-ol
CID 6504658
(Z)-2-methyl-4-phenylbut-3-en-2-ol
CID 12066499
(2R)-1,1,1-trifluoro-4-phenylbut-3-en-2-ol
CID 12755331

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[2-(trifluoromethyl)phenyl]seleninylbut-3-en-2-ol?
The IUPAC name of 2-methyl-3-[2-(trifluoromethyl)phenyl]seleninylbut-3-en-2-ol (CID 134897558) is 2-methyl-3-[2-(trifluoromethyl)phenyl]seleninylbut-3-en-2-ol.
What is the SMILES notation for 2-methyl-3-[2-(trifluoromethyl)phenyl]seleninylbut-3-en-2-ol?
The canonical SMILES for 2-methyl-3-[2-(trifluoromethyl)phenyl]seleninylbut-3-en-2-ol is C=C([Se](=O)c1ccccc1C(F)(F)F)C(C)(C)O.
What is the InChIKey of 2-methyl-3-[2-(trifluoromethyl)phenyl]seleninylbut-3-en-2-ol?
The InChIKey is XFCKMKGTZLPULC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3O2Se/c1-8(11(2,3)16)18(17)10-7-5-4-6-9(10)12(13,14)15/h4-7,16H,1H2,2-3H3.
What are the key properties of 2-methyl-3-[2-(trifluoromethyl)phenyl]seleninylbut-3-en-2-ol?
2-methyl-3-[2-(trifluoromethyl)phenyl]seleninylbut-3-en-2-ol has a molecular weight of 325.19 g/mol, XLogP of 2.20, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[2-(trifluoromethyl)phenyl]seleninylbut-3-en-2-ol is sourced from PubChem (CID 134897558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).