2-methylprop-2-enyl 3-(trifluoromethyl)benzoate

C12H11F3O2 — CID 78789073

IUPAC2-methylprop-2-enyl 3-(trifluoromethyl)benzoate
SMILESC=C(C)COC(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H11F3O2/c1-8(2)7-17-11(16)9-4-3-5-10(6-9)12(13,14)15/h3-6H,1,7H2,2H3
InChIKeyYTEHIKQKVXBYGU-UHFFFAOYSA-N
MW244.21 g/mol
LogP3.44
Rot. Bonds3

About 2-methylprop-2-enyl 3-(trifluoromethyl)benzoate

2-methylprop-2-enyl 3-(trifluoromethyl)benzoate (PubChem CID 78789073) has the molecular formula C12H11F3O2 and a molecular weight of 244.21 g/mol. Its IUPAC name is 2-methylprop-2-enyl 3-(trifluoromethyl)benzoate.

Molecular Properties

Compound Name2-methylprop-2-enyl 3-(trifluoromethyl)benzoate
PubChem CID78789073
Molecular FormulaC12H11F3O2
Molecular Weight244.21 g/mol
Exact Mass244.07
IUPAC Name2-methylprop-2-enyl 3-(trifluoromethyl)benzoate
SMILESC=C(C)COC(=O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C12H11F3O2/c1-8(2)7-17-11(16)9-4-3-5-10(6-9)12(13,14)15/h3-6H,1,7H2,2H3
InChIKeyYTEHIKQKVXBYGU-UHFFFAOYSA-N
XLogP3.44
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.21
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-methylprop-2-enyl 3-(trifluoromethyl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(tert-butylamino)-2-oxoethyl] 3-(trifluoromethyl)benzoate
CID 2504289
3-O-(2-methylprop-2-enyl) 1-O-propyl benzene-1,3-dicarboxylate
CID 91730802
[2-(4-acetylanilino)-2-oxoethyl] 3-(trifluoromethyl)benzoate
CID 2504453
2-methyl-1-[3-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 79190473
2-ethoxyethyl 3-(trifluoromethyl)benzoate
CID 78788467
bromo 3-(trifluoromethyl)benzoate
CID 121344380
octadecyl 3-(trifluoromethyl)benzoate
CID 605694
[2-(2,6-difluoroanilino)-2-oxoethyl] 3-(trifluoromethyl)benzoate
CID 2504414
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3-(trifluoromethyl)benzoate
CID 2504258
4-[3-(trifluoromethyl)benzoyl]oxybutanoic acid
CID 126727259
[2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] 3-(trifluoromethyl)benzoate
CID 7434203
(1,1-dichloropropan-2-ylideneamino) 3-(trifluoromethyl)benzoate
CID 88682315

Frequently Asked Questions

What is the IUPAC name of 2-methylprop-2-enyl 3-(trifluoromethyl)benzoate?
The IUPAC name of 2-methylprop-2-enyl 3-(trifluoromethyl)benzoate (CID 78789073) is 2-methylprop-2-enyl 3-(trifluoromethyl)benzoate.
What is the SMILES notation for 2-methylprop-2-enyl 3-(trifluoromethyl)benzoate?
The canonical SMILES for 2-methylprop-2-enyl 3-(trifluoromethyl)benzoate is C=C(C)COC(=O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-methylprop-2-enyl 3-(trifluoromethyl)benzoate?
The InChIKey is YTEHIKQKVXBYGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3O2/c1-8(2)7-17-11(16)9-4-3-5-10(6-9)12(13,14)15/h3-6H,1,7H2,2H3.
What are the key properties of 2-methylprop-2-enyl 3-(trifluoromethyl)benzoate?
2-methylprop-2-enyl 3-(trifluoromethyl)benzoate has a molecular weight of 244.21 g/mol, XLogP of 3.44, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylprop-2-enyl 3-(trifluoromethyl)benzoate is sourced from PubChem (CID 78789073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).