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

C12H11F3O3 — CID 151326809

IUPACethyl 2-[3-(trifluoromethoxy)phenyl]prop-2-enoate
SMILESC=C(C(=O)OCC)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C12H11F3O3/c1-3-17-11(16)8(2)9-5-4-6-10(7-9)18-12(13,14)15/h4-7H,2-3H2,1H3
InChIKeyOHPLOHVJLJZKAA-UHFFFAOYSA-N
MW260.21 g/mol
LogP3.16
Rot. Bonds4

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

ethyl 2-[3-(trifluoromethoxy)phenyl]prop-2-enoate (PubChem CID 151326809) has the molecular formula C12H11F3O3 and a molecular weight of 260.21 g/mol. Its IUPAC name is ethyl 2-[3-(trifluoromethoxy)phenyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 2-[3-(trifluoromethoxy)phenyl]prop-2-enoate
PubChem CID151326809
Molecular FormulaC12H11F3O3
Molecular Weight260.21 g/mol
Exact Mass260.07
IUPAC Nameethyl 2-[3-(trifluoromethoxy)phenyl]prop-2-enoate
SMILESC=C(C(=O)OCC)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C12H11F3O3/c1-3-17-11(16)8(2)9-5-4-6-10(7-9)18-12(13,14)15/h4-7H,2-3H2,1H3
InChIKeyOHPLOHVJLJZKAA-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 2-(3-phenylmethoxyphenyl)prop-2-enoate
CID 69253409
2-amino-2-methyl-1-[3-(trifluoromethoxy)phenyl]propan-1-one
CID 116560235
3-(trifluoromethoxy)benzamide;hydrochloride
CID 66971456
(4-ethylphenyl)-[3-(trifluoromethoxy)phenyl]methanone
CID 63411511
2-amino-1-[3-(trifluoromethoxy)phenyl]pentan-1-one
CID 116554707
2-amino-3-methyl-1-[3-(trifluoromethoxy)phenyl]pentan-1-one
CID 116552839
2-chloro-1-[3-(trifluoromethoxy)phenyl]butan-1-one
CID 146008195
ethyl 4-(trifluoromethoxy)-2-[3-(trifluoromethoxy)phenyl]benzoate
CID 134633502
(4-amino-3-methylphenyl)-[3-(trifluoromethoxy)phenyl]methanone
CID 116554006
3-ethyl-2-hydroxy-1-[3-(trifluoromethoxy)phenyl]pentan-1-one
CID 103458432
3-methyl-1-[3-(trifluoromethoxy)phenyl]pentan-1-one
CID 114971379
3-amino-4-methyl-1-[3-(trifluoromethoxy)phenyl]pentan-1-one
CID 116606380

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(trifluoromethoxy)phenyl]prop-2-enoate?
The IUPAC name of ethyl 2-[3-(trifluoromethoxy)phenyl]prop-2-enoate (CID 151326809) is ethyl 2-[3-(trifluoromethoxy)phenyl]prop-2-enoate.
What is the SMILES notation for ethyl 2-[3-(trifluoromethoxy)phenyl]prop-2-enoate?
The canonical SMILES for ethyl 2-[3-(trifluoromethoxy)phenyl]prop-2-enoate is C=C(C(=O)OCC)c1cccc(OC(F)(F)F)c1.
What is the InChIKey of ethyl 2-[3-(trifluoromethoxy)phenyl]prop-2-enoate?
The InChIKey is OHPLOHVJLJZKAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3O3/c1-3-17-11(16)8(2)9-5-4-6-10(7-9)18-12(13,14)15/h4-7H,2-3H2,1H3.
What are the key properties of ethyl 2-[3-(trifluoromethoxy)phenyl]prop-2-enoate?
ethyl 2-[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 2-[3-(trifluoromethoxy)phenyl]prop-2-enoate is sourced from PubChem (CID 151326809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).