ethyl 3-[2-(3-fluorophenyl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoate

C17H13F4NO2 — CID 68782363

IUPACethyl 3-[2-(3-fluorophenyl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoate
SMILESCCOC(=O)C=Cc1ccc(C(F)(F)F)nc1-c1cccc(F)c1
InChIInChI=1S/C17H13F4NO2/c1-2-24-15(23)9-7-11-6-8-14(17(19,20)21)22-16(11)12-4-3-5-13(18)10-12/h3-10H,2H2,1H3
InChIKeyVAOFJSZAWOETAY-UHFFFAOYSA-N
MW339.29 g/mol
LogP4.48
Rot. Bonds4

About ethyl 3-[2-(3-fluorophenyl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoate

ethyl 3-[2-(3-fluorophenyl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoate (PubChem CID 68782363) has the molecular formula C17H13F4NO2 and a molecular weight of 339.29 g/mol. Its IUPAC name is ethyl 3-[2-(3-fluorophenyl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-[2-(3-fluorophenyl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoate
PubChem CID68782363
Molecular FormulaC17H13F4NO2
Molecular Weight339.29 g/mol
Exact Mass339.09
IUPAC Nameethyl 3-[2-(3-fluorophenyl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoate
SMILESCCOC(=O)C=Cc1ccc(C(F)(F)F)nc1-c1cccc(F)c1
InChIInChI=1S/C17H13F4NO2/c1-2-24-15(23)9-7-11-6-8-14(17(19,20)21)22-16(11)12-4-3-5-13(18)10-12/h3-10H,2H2,1H3
InChIKeyVAOFJSZAWOETAY-UHFFFAOYSA-N
XLogP4.48
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.29
LogP ≤ 54.48
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 3-[2-(3-methoxyphenyl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoate
CID 68782555
N-[amino-(3-methyl-4-methylsulfonylphenyl)methyl]-3-[2-(3-fluorophenyl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
CID 174576947
(E)-N-[[3,5-difluoro-4-(methanesulfonamido)phenyl]methyl]-3-[2-(3-fluorophenyl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
CID 24995369
ethyl 3-(2-amino-4-fluorophenyl)prop-2-enoate
CID 169480131
ethyl (E)-3-[6-(3-fluorophenyl)sulfonylnaphthalen-1-yl]prop-2-enoate
CID 59028790
ethyl (E)-3-[2-fluoro-4-(trifluoromethyl)phenyl]prop-2-enoate
CID 10825341
(E)-N-[(1R)-1-[3-fluoro-4-(methanesulfonamido)phenyl]ethyl]-3-[2-(3-fluorophenyl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enamide
CID 24994738
ethyl 3-[2-amino-4-fluoro-5-(trifluoromethyl)phenyl]prop-2-enoate
CID 91009964
ethyl (Z)-3-(5-fluoro-2-hydroxyphenyl)prop-2-enoate
CID 90656941
ethyl (E)-3-(5-fluoro-2-hydroxyphenyl)prop-2-enoate
CID 23919060
ethyl (E)-3-[2-(2,2-dibromoethenyl)-5-fluorophenyl]prop-2-enoate
CID 102045662
ethyl 3-(2-bromo-5-fluorophenyl)prop-2-enoate
CID 74320921

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-(3-fluorophenyl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoate?
The IUPAC name of ethyl 3-[2-(3-fluorophenyl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoate (CID 68782363) is ethyl 3-[2-(3-fluorophenyl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoate.
What is the SMILES notation for ethyl 3-[2-(3-fluorophenyl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoate?
The canonical SMILES for ethyl 3-[2-(3-fluorophenyl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoate is CCOC(=O)C=Cc1ccc(C(F)(F)F)nc1-c1cccc(F)c1.
What is the InChIKey of ethyl 3-[2-(3-fluorophenyl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoate?
The InChIKey is VAOFJSZAWOETAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F4NO2/c1-2-24-15(23)9-7-11-6-8-14(17(19,20)21)22-16(11)12-4-3-5-13(18)10-12/h3-10H,2H2,1H3.
What are the key properties of ethyl 3-[2-(3-fluorophenyl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoate?
ethyl 3-[2-(3-fluorophenyl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoate has a molecular weight of 339.29 g/mol, XLogP of 4.48, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-(3-fluorophenyl)-6-(trifluoromethyl)-3-pyridinyl]prop-2-enoate is sourced from PubChem (CID 68782363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).