ethyl 3-[3-(trifluoromethoxy)phenyl]prop-2-enoate

C12H11F3O3 — CID 54080322

IUPACethyl 3-[3-(trifluoromethoxy)phenyl]prop-2-enoate
SMILESCCOC(=O)C=Cc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C12H11F3O3/c1-2-17-11(16)7-6-9-4-3-5-10(8-9)18-12(13,14)15/h3-8H,2H2,1H3
InChIKeyMMQJEQCEFHNTFE-UHFFFAOYSA-N
MW260.21 g/mol
LogP3.16
Rot. Bonds4

About ethyl 3-[3-(trifluoromethoxy)phenyl]prop-2-enoate

ethyl 3-[3-(trifluoromethoxy)phenyl]prop-2-enoate (PubChem CID 54080322) has the molecular formula C12H11F3O3 and a molecular weight of 260.21 g/mol. Its IUPAC name is ethyl 3-[3-(trifluoromethoxy)phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-[3-(trifluoromethoxy)phenyl]prop-2-enoate
PubChem CID54080322
Molecular FormulaC12H11F3O3
Molecular Weight260.21 g/mol
Exact Mass260.07
IUPAC Nameethyl 3-[3-(trifluoromethoxy)phenyl]prop-2-enoate
SMILESCCOC(=O)C=Cc1cccc(OC(F)(F)F)c1
InChIInChI=1S/C12H11F3O3/c1-2-17-11(16)7-6-9-4-3-5-10(8-9)18-12(13,14)15/h3-8H,2H2,1H3
InChIKeyMMQJEQCEFHNTFE-UHFFFAOYSA-N
XLogP3.16
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.21
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 5373781
3-[3-(trifluoromethoxy)phenyl]prop-2-enamide
CID 69489696
(Z)-3-[3-(trifluoromethoxy)phenyl]prop-2-enoate
CID 7567628
(E)-3-[3-(trifluoromethoxy)phenyl]prop-2-enoate
CID 6930859
ethyl 3-[3-(2-fluorophenoxy)phenyl]prop-2-enoate
CID 67788155
ethyl 3-[2-fluoro-5-(trifluoromethoxy)phenyl]prop-2-enoate
CID 169481008
ethyl 3-[2-amino-5-(trifluoromethoxy)phenyl]prop-2-enoate
CID 90967171
3-[(E)-3-ethoxy-3-oxoprop-1-enyl]benzoic acid
CID 10489084
ethyl (E)-3-(3-formylphenyl)prop-2-enoate
CID 11310219
tert-butyl 3-[(E)-3-ethoxy-3-oxoprop-1-enyl]benzoate
CID 86585772
ethyl (Z)-3-(3-bromophenyl)prop-2-enoate
CID 124561754
ethyl (E)-3-[3-(difluoromethyl)phenyl]prop-2-enoate
CID 58767963

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-(trifluoromethoxy)phenyl]prop-2-enoate?
The IUPAC name of ethyl 3-[3-(trifluoromethoxy)phenyl]prop-2-enoate (CID 54080322) is ethyl 3-[3-(trifluoromethoxy)phenyl]prop-2-enoate.
What is the SMILES notation for ethyl 3-[3-(trifluoromethoxy)phenyl]prop-2-enoate?
The canonical SMILES for ethyl 3-[3-(trifluoromethoxy)phenyl]prop-2-enoate is CCOC(=O)C=Cc1cccc(OC(F)(F)F)c1.
What is the InChIKey of ethyl 3-[3-(trifluoromethoxy)phenyl]prop-2-enoate?
The InChIKey is MMQJEQCEFHNTFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3O3/c1-2-17-11(16)7-6-9-4-3-5-10(8-9)18-12(13,14)15/h3-8H,2H2,1H3.
What are the key properties of ethyl 3-[3-(trifluoromethoxy)phenyl]prop-2-enoate?
ethyl 3-[3-(trifluoromethoxy)phenyl]prop-2-enoate has a molecular weight of 260.21 g/mol, XLogP of 3.16, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3-(trifluoromethoxy)phenyl]prop-2-enoate is sourced from PubChem (CID 54080322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).