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'}

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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).