1-tert-butyl-4-ethenylbenzene;trifluoromethyl 2-methylprop-2-enoate

C17H21F3O2 — CID 158477924

IUPAC1-tert-butyl-4-ethenylbenzene;trifluoromethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(F)(F)F.C=Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C12H16.C5H5F3O2/c1-5-10-6-8-11(9-7-10)12(2,3)4;1-3(2)4(9)10-5(6,7)8/h5-9H,1H2,2-4H3;1H2,2H3
InChIKeyHHDXASJUMDYEHT-UHFFFAOYSA-N
MW314.35 g/mol
LogP5.25
Rot. Bonds2

About 1-tert-butyl-4-ethenylbenzene;trifluoromethyl 2-methylprop-2-enoate

1-tert-butyl-4-ethenylbenzene;trifluoromethyl 2-methylprop-2-enoate (PubChem CID 158477924) has the molecular formula C17H21F3O2 and a molecular weight of 314.35 g/mol. Its IUPAC name is 1-tert-butyl-4-ethenylbenzene;trifluoromethyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name1-tert-butyl-4-ethenylbenzene;trifluoromethyl 2-methylprop-2-enoate
PubChem CID158477924
Molecular FormulaC17H21F3O2
Molecular Weight314.35 g/mol
Exact Mass314.15
IUPAC Name1-tert-butyl-4-ethenylbenzene;trifluoromethyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC(F)(F)F.C=Cc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C12H16.C5H5F3O2/c1-5-10-6-8-11(9-7-10)12(2,3)4;1-3(2)4(9)10-5(6,7)8/h5-9H,1H2,2-4H3;1H2,2H3
InChIKeyHHDXASJUMDYEHT-UHFFFAOYSA-N
XLogP5.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.35
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(4-tert-butylphenyl)propan-2-yl 2-methylprop-2-enoate
CID 118193786
1-tert-butyl-4-ethenylbenzene
CID 15627
1-(1,1-difluoroethyl)-4-ethenylbenzene
CID 59554717
1,4-bis(ethenyl)benzene;prop-2-enyl 2-methylprop-2-enoate
CID 174791645
tert-butyl 2-methylprop-2-enoate;tert-butyl prop-2-enoate;1-ethenyl-4-[(2-methylpropan-2-yl)oxymethyl]benzene
CID 158653952
[4-(4-ethenylphenyl)phenyl] 2-methylprop-2-enoate
CID 90249392
(4-ethenylphenyl)methyl 2-methylprop-2-enoate
CID 14794067
benzene;buta-1,3-diene;methyl 2-methylprop-2-enoate;styrene
CID 159846921
2-(4-ethenylphenyl)-2,2-difluoroacetic acid
CID 154126717
[2,4-dimethyl-3-[4-(trifluoromethyl)phenyl]pentan-3-yl] 2-methylprop-2-enoate
CID 89477194
1,1,3,3,3-pentafluoropropyl 2-methylprop-2-enoate;trifluoromethyl 2-methylprop-2-enoate
CID 123374776
tert-butyl (4-ethenylphenyl) carbonate;4-ethenylphenol;methyl 2-methylprop-2-enoate
CID 67421785

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-ethenylbenzene;trifluoromethyl 2-methylprop-2-enoate?
The IUPAC name of 1-tert-butyl-4-ethenylbenzene;trifluoromethyl 2-methylprop-2-enoate (CID 158477924) is 1-tert-butyl-4-ethenylbenzene;trifluoromethyl 2-methylprop-2-enoate.
What is the SMILES notation for 1-tert-butyl-4-ethenylbenzene;trifluoromethyl 2-methylprop-2-enoate?
The canonical SMILES for 1-tert-butyl-4-ethenylbenzene;trifluoromethyl 2-methylprop-2-enoate is C=C(C)C(=O)OC(F)(F)F.C=Cc1ccc(C(C)(C)C)cc1.
What is the InChIKey of 1-tert-butyl-4-ethenylbenzene;trifluoromethyl 2-methylprop-2-enoate?
The InChIKey is HHDXASJUMDYEHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16.C5H5F3O2/c1-5-10-6-8-11(9-7-10)12(2,3)4;1-3(2)4(9)10-5(6,7)8/h5-9H,1H2,2-4H3;1H2,2H3.
What are the key properties of 1-tert-butyl-4-ethenylbenzene;trifluoromethyl 2-methylprop-2-enoate?
1-tert-butyl-4-ethenylbenzene;trifluoromethyl 2-methylprop-2-enoate has a molecular weight of 314.35 g/mol, XLogP of 5.25, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-ethenylbenzene;trifluoromethyl 2-methylprop-2-enoate is sourced from PubChem (CID 158477924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).