1-[4-(trifluoromethyl)phenyl]prop-2-enyl acetate

C12H11F3O2 — CID 11436478

IUPAC1-[4-(trifluoromethyl)phenyl]prop-2-enyl acetate
SMILESC=CC(OC(C)=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H11F3O2/c1-3-11(17-8(2)16)9-4-6-10(7-5-9)12(13,14)15/h3-7,11H,1H2,2H3
InChIKeyAKCOLTJMNOCSPA-UHFFFAOYSA-N
MW244.21 g/mol
LogP3.50
Rot. Bonds3

About 1-[4-(trifluoromethyl)phenyl]prop-2-enyl acetate

1-[4-(trifluoromethyl)phenyl]prop-2-enyl acetate (PubChem CID 11436478) has the molecular formula C12H11F3O2 and a molecular weight of 244.21 g/mol. Its IUPAC name is 1-[4-(trifluoromethyl)phenyl]prop-2-enyl acetate.

Molecular Properties

Compound Name1-[4-(trifluoromethyl)phenyl]prop-2-enyl acetate
PubChem CID11436478
Molecular FormulaC12H11F3O2
Molecular Weight244.21 g/mol
Exact Mass244.07
IUPAC Name1-[4-(trifluoromethyl)phenyl]prop-2-enyl acetate
SMILESC=CC(OC(C)=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C12H11F3O2/c1-3-11(17-8(2)16)9-4-6-10(7-5-9)12(13,14)15/h3-7,11H,1H2,2H3
InChIKeyAKCOLTJMNOCSPA-UHFFFAOYSA-N
XLogP3.50
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 ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[4-(trifluoromethyl)phenyl]prop-2-enyl acetate 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

Benzyl acetate
CID 8785
Benzyl butyrate
CID 7650
1-Phenylethyl propionate
CID 8432
Benzyl propionate
CID 31219
1-Phenylethyl Acetate
CID 62341
Benzyl isobutyrate
CID 7646
O-Methylbenzyl acetate
CID 87085
alpha-Methylbenzyl formate
CID 346286
1-Phenylethyl 2-methylpropanoate
CID 569214
alpha-Methylbenzyl butyrate
CID 570574
Benzenemethanol, 4-methyl-, 1-acetate
CID 75187
p-Isopropylbenzyl acetate
CID 100990

Frequently Asked Questions

What is the IUPAC name of 1-[4-(trifluoromethyl)phenyl]prop-2-enyl acetate?
The IUPAC name of 1-[4-(trifluoromethyl)phenyl]prop-2-enyl acetate (CID 11436478) is 1-[4-(trifluoromethyl)phenyl]prop-2-enyl acetate.
What is the SMILES notation for 1-[4-(trifluoromethyl)phenyl]prop-2-enyl acetate?
The canonical SMILES for 1-[4-(trifluoromethyl)phenyl]prop-2-enyl acetate is C=CC(OC(C)=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-[4-(trifluoromethyl)phenyl]prop-2-enyl acetate?
The InChIKey is AKCOLTJMNOCSPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3O2/c1-3-11(17-8(2)16)9-4-6-10(7-5-9)12(13,14)15/h3-7,11H,1H2,2H3.
What are the key properties of 1-[4-(trifluoromethyl)phenyl]prop-2-enyl acetate?
1-[4-(trifluoromethyl)phenyl]prop-2-enyl acetate has a molecular weight of 244.21 g/mol, XLogP of 3.50, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(trifluoromethyl)phenyl]prop-2-enyl acetate is sourced from PubChem (CID 11436478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).