ethyl (Z)-2-fluoro-4-[3-fluoro-5-(trifluoromethyl)phenyl]but-2-enoate

C13H11F5O2 — CID 66983020

IUPACethyl (Z)-2-fluoro-4-[3-fluoro-5-(trifluoromethyl)phenyl]but-2-enoate
SMILESCCOC(=O)/C(F)=C/Cc1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C13H11F5O2/c1-2-20-12(19)11(15)4-3-8-5-9(13(16,17)18)7-10(14)6-8/h4-7H,2-3H2,1H3/b11-4-
InChIKeyDMZIFHYNBXPAQB-WCIBSUBMSA-N
MW294.22 g/mol
LogP3.80
Rot. Bonds4

About ethyl (Z)-2-fluoro-4-[3-fluoro-5-(trifluoromethyl)phenyl]but-2-enoate

ethyl (Z)-2-fluoro-4-[3-fluoro-5-(trifluoromethyl)phenyl]but-2-enoate (PubChem CID 66983020) has the molecular formula C13H11F5O2 and a molecular weight of 294.22 g/mol. Its IUPAC name is ethyl (Z)-2-fluoro-4-[3-fluoro-5-(trifluoromethyl)phenyl]but-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-fluoro-4-[3-fluoro-5-(trifluoromethyl)phenyl]but-2-enoate
PubChem CID66983020
Molecular FormulaC13H11F5O2
Molecular Weight294.22 g/mol
Exact Mass294.07
IUPAC Nameethyl (Z)-2-fluoro-4-[3-fluoro-5-(trifluoromethyl)phenyl]but-2-enoate
SMILESCCOC(=O)/C(F)=C/Cc1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C13H11F5O2/c1-2-20-12(19)11(15)4-3-8-5-9(13(16,17)18)7-10(14)6-8/h4-7H,2-3H2,1H3/b11-4-
InChIKeyDMZIFHYNBXPAQB-WCIBSUBMSA-N
XLogP3.80
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.22
LogP ≤ 53.80
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 (Z)-2-fluoro-4-[3-fluoro-5-(trifluoromethyl)phenyl]but-2-enoate?
The IUPAC name of ethyl (Z)-2-fluoro-4-[3-fluoro-5-(trifluoromethyl)phenyl]but-2-enoate (CID 66983020) is ethyl (Z)-2-fluoro-4-[3-fluoro-5-(trifluoromethyl)phenyl]but-2-enoate.
What is the SMILES notation for ethyl (Z)-2-fluoro-4-[3-fluoro-5-(trifluoromethyl)phenyl]but-2-enoate?
The canonical SMILES for ethyl (Z)-2-fluoro-4-[3-fluoro-5-(trifluoromethyl)phenyl]but-2-enoate is CCOC(=O)/C(F)=C/Cc1cc(F)cc(C(F)(F)F)c1.
What is the InChIKey of ethyl (Z)-2-fluoro-4-[3-fluoro-5-(trifluoromethyl)phenyl]but-2-enoate?
The InChIKey is DMZIFHYNBXPAQB-WCIBSUBMSA-N. The full InChI is InChI=1S/C13H11F5O2/c1-2-20-12(19)11(15)4-3-8-5-9(13(16,17)18)7-10(14)6-8/h4-7H,2-3H2,1H3/b11-4-.
What are the key properties of ethyl (Z)-2-fluoro-4-[3-fluoro-5-(trifluoromethyl)phenyl]but-2-enoate?
ethyl (Z)-2-fluoro-4-[3-fluoro-5-(trifluoromethyl)phenyl]but-2-enoate has a molecular weight of 294.22 g/mol, XLogP of 3.80, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-fluoro-4-[3-fluoro-5-(trifluoromethyl)phenyl]but-2-enoate is sourced from PubChem (CID 66983020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).