ethyl 4,4,4-trifluoro-3-phenylbut-2-enoate

C12H11F3O2 — CID 54315016

IUPACethyl 4,4,4-trifluoro-3-phenylbut-2-enoate
SMILESCCOC(=O)C=C(c1ccccc1)C(F)(F)F
InChIInChI=1S/C12H11F3O2/c1-2-17-11(16)8-10(12(13,14)15)9-6-4-3-5-7-9/h3-8H,2H2,1H3
InChIKeySNOHGJYJJUSAKS-UHFFFAOYSA-N
MW244.21 g/mol
LogP3.20
Rot. Bonds3

About ethyl 4,4,4-trifluoro-3-phenylbut-2-enoate

ethyl 4,4,4-trifluoro-3-phenylbut-2-enoate (PubChem CID 54315016) has the molecular formula C12H11F3O2 and a molecular weight of 244.21 g/mol. Its IUPAC name is ethyl 4,4,4-trifluoro-3-phenylbut-2-enoate.

Molecular Properties

Compound Nameethyl 4,4,4-trifluoro-3-phenylbut-2-enoate
PubChem CID54315016
Molecular FormulaC12H11F3O2
Molecular Weight244.21 g/mol
Exact Mass244.07
IUPAC Nameethyl 4,4,4-trifluoro-3-phenylbut-2-enoate
SMILESCCOC(=O)C=C(c1ccccc1)C(F)(F)F
InChIInChI=1S/C12H11F3O2/c1-2-17-11(16)8-10(12(13,14)15)9-6-4-3-5-7-9/h3-8H,2H2,1H3
InChIKeySNOHGJYJJUSAKS-UHFFFAOYSA-N
XLogP3.20
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 ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze ethyl 4,4,4-trifluoro-3-phenylbut-2-enoate 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

Cinnamyl Acetate
CID 5282110
Methyl Cinnamate
CID 637520
Ethyl Cinnamate
CID 637758
Cinnamyl isobutyrate
CID 5355851
Desmethoxyyangonin
CID 5273621
Isoamyl Cinnamate
CID 5273467
Allyl Cinnamate
CID 641423
Isobutyl Cinnamate
CID 778574
Cinnamyl cinnamate
CID 1550890
Goniothalamin
CID 6440856
Phenethyl senecioate
CID 61997
Cinnamyl propionate
CID 5355850

Frequently Asked Questions

What is the IUPAC name of ethyl 4,4,4-trifluoro-3-phenylbut-2-enoate?
The IUPAC name of ethyl 4,4,4-trifluoro-3-phenylbut-2-enoate (CID 54315016) is ethyl 4,4,4-trifluoro-3-phenylbut-2-enoate.
What is the SMILES notation for ethyl 4,4,4-trifluoro-3-phenylbut-2-enoate?
The canonical SMILES for ethyl 4,4,4-trifluoro-3-phenylbut-2-enoate is CCOC(=O)C=C(c1ccccc1)C(F)(F)F.
What is the InChIKey of ethyl 4,4,4-trifluoro-3-phenylbut-2-enoate?
The InChIKey is SNOHGJYJJUSAKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3O2/c1-2-17-11(16)8-10(12(13,14)15)9-6-4-3-5-7-9/h3-8H,2H2,1H3.
What are the key properties of ethyl 4,4,4-trifluoro-3-phenylbut-2-enoate?
ethyl 4,4,4-trifluoro-3-phenylbut-2-enoate has a molecular weight of 244.21 g/mol, XLogP of 3.20, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,4,4-trifluoro-3-phenylbut-2-enoate is sourced from PubChem (CID 54315016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).