[1-(3,4-dihydroxyphenyl)-2,2,2-trifluoroethyl] 2-methylprop-2-enoate

C12H11F3O4 — CID 170414585

IUPAC[1-(3,4-dihydroxyphenyl)-2,2,2-trifluoroethyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(c1ccc(O)c(O)c1)C(F)(F)F
InChIInChI=1S/C12H11F3O4/c1-6(2)11(18)19-10(12(13,14)15)7-3-4-8(16)9(17)5-7/h3-5,10,16-17H,1H2,2H3
InChIKeyYMXIIFPYVXQFEC-UHFFFAOYSA-N
MW276.21 g/mol
LogP2.82
Rot. Bonds3

About [1-(3,4-dihydroxyphenyl)-2,2,2-trifluoroethyl] 2-methylprop-2-enoate

[1-(3,4-dihydroxyphenyl)-2,2,2-trifluoroethyl] 2-methylprop-2-enoate (PubChem CID 170414585) has the molecular formula C12H11F3O4 and a molecular weight of 276.21 g/mol. Its IUPAC name is [1-(3,4-dihydroxyphenyl)-2,2,2-trifluoroethyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[1-(3,4-dihydroxyphenyl)-2,2,2-trifluoroethyl] 2-methylprop-2-enoate
PubChem CID170414585
Molecular FormulaC12H11F3O4
Molecular Weight276.21 g/mol
Exact Mass276.06
IUPAC Name[1-(3,4-dihydroxyphenyl)-2,2,2-trifluoroethyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(c1ccc(O)c(O)c1)C(F)(F)F
InChIInChI=1S/C12H11F3O4/c1-6(2)11(18)19-10(12(13,14)15)7-3-4-8(16)9(17)5-7/h3-5,10,16-17H,1H2,2H3
InChIKeyYMXIIFPYVXQFEC-UHFFFAOYSA-N
XLogP2.82
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.21
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[3,3,3-trifluoro-2-hydroxy-1-phenyl-2-(trifluoromethyl)propyl] 2-methylprop-2-enoate
CID 129120853
bis[3-(trifluoromethyl)phenyl]methyl 2-methylprop-2-enoate
CID 89393334
[(4-hydroxyphenyl)-[2-oxo-2-(1,1,1-trifluoropropan-2-yloxy)ethoxy]methyl] 2-methylprop-2-enoate
CID 170414258
4-(3,4-dihydroxyphenyl)pentan-2-one
CID 83907699
[(1S)-1-(3-bromophenyl)-2,2,2-trifluoroethyl] acetate
CID 102527311
[4-[(1S)-1-acetyloxy-2,2,2-trifluoroethyl]phenyl] acetate
CID 101205485
[1-(3,4-dihydroxyphenyl)-2-oxoethyl] acetate
CID 174948815
[2-fluoro-4-[4-[2-hydroxy-2-methyl-1-(2-methylprop-2-enoyloxy)propyl]phenyl]phenyl] 2,2-dimethylpropanoate
CID 166919626
[(3-chlorophenyl)-(4-chlorophenyl)methyl] 2-methylprop-2-enoate
CID 89393374
[4-(2-methylprop-2-enoyloxy)phenyl] 3,4-dihydroxybenzoate
CID 156522744
[1-(4-fluorophenyl)-3-methylbut-2-enyl] 2-methylprop-2-enoate
CID 167189018
[(4-fluorophenyl)-(4-methoxyphenyl)methyl] 2-methylprop-2-enoate
CID 89393354

Frequently Asked Questions

What is the IUPAC name of [1-(3,4-dihydroxyphenyl)-2,2,2-trifluoroethyl] 2-methylprop-2-enoate?
The IUPAC name of [1-(3,4-dihydroxyphenyl)-2,2,2-trifluoroethyl] 2-methylprop-2-enoate (CID 170414585) is [1-(3,4-dihydroxyphenyl)-2,2,2-trifluoroethyl] 2-methylprop-2-enoate.
What is the SMILES notation for [1-(3,4-dihydroxyphenyl)-2,2,2-trifluoroethyl] 2-methylprop-2-enoate?
The canonical SMILES for [1-(3,4-dihydroxyphenyl)-2,2,2-trifluoroethyl] 2-methylprop-2-enoate is C=C(C)C(=O)OC(c1ccc(O)c(O)c1)C(F)(F)F.
What is the InChIKey of [1-(3,4-dihydroxyphenyl)-2,2,2-trifluoroethyl] 2-methylprop-2-enoate?
The InChIKey is YMXIIFPYVXQFEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3O4/c1-6(2)11(18)19-10(12(13,14)15)7-3-4-8(16)9(17)5-7/h3-5,10,16-17H,1H2,2H3.
What are the key properties of [1-(3,4-dihydroxyphenyl)-2,2,2-trifluoroethyl] 2-methylprop-2-enoate?
[1-(3,4-dihydroxyphenyl)-2,2,2-trifluoroethyl] 2-methylprop-2-enoate has a molecular weight of 276.21 g/mol, XLogP of 2.82, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(3,4-dihydroxyphenyl)-2,2,2-trifluoroethyl] 2-methylprop-2-enoate is sourced from PubChem (CID 170414585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).