ethyl (E)-3-[2-chloro-5-(trifluoromethyl)-3-pyridinyl]prop-2-enoate

C11H9ClF3NO2 — CID 140543607

IUPACethyl (E)-3-[2-chloro-5-(trifluoromethyl)-3-pyridinyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cc(C(F)(F)F)cnc1Cl
InChIInChI=1S/C11H9ClF3NO2/c1-2-18-9(17)4-3-7-5-8(11(13,14)15)6-16-10(7)12/h3-6H,2H2,1H3/b4-3+
InChIKeyQFWYMZDJSHGFAK-ONEGZZNKSA-N
MW279.65 g/mol
LogP3.33
Rot. Bonds3

About ethyl (E)-3-[2-chloro-5-(trifluoromethyl)-3-pyridinyl]prop-2-enoate

ethyl (E)-3-[2-chloro-5-(trifluoromethyl)-3-pyridinyl]prop-2-enoate (PubChem CID 140543607) has the molecular formula C11H9ClF3NO2 and a molecular weight of 279.65 g/mol. Its IUPAC name is ethyl (E)-3-[2-chloro-5-(trifluoromethyl)-3-pyridinyl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[2-chloro-5-(trifluoromethyl)-3-pyridinyl]prop-2-enoate
PubChem CID140543607
Molecular FormulaC11H9ClF3NO2
Molecular Weight279.65 g/mol
Exact Mass279.03
IUPAC Nameethyl (E)-3-[2-chloro-5-(trifluoromethyl)-3-pyridinyl]prop-2-enoate
SMILESCCOC(=O)/C=C/c1cc(C(F)(F)F)cnc1Cl
InChIInChI=1S/C11H9ClF3NO2/c1-2-18-9(17)4-3-7-5-8(11(13,14)15)6-16-10(7)12/h3-6H,2H2,1H3/b4-3+
InChIKeyQFWYMZDJSHGFAK-ONEGZZNKSA-N
XLogP3.33
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.65
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-(2-chloro-5-nitro-3-pyridinyl)prop-2-enoate
CID 169480605
ethyl (E)-3-[2-fluoro-4-(trifluoromethyl)phenyl]prop-2-enoate
CID 10825341
ethyl (E)-3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(4-hydroxy-2-methylbutan-2-yl)oxyphenyl]prop-2-enoate
CID 140521769
ethyl 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(3-hydroxy-3-methylbutoxy)phenyl]prop-2-enoate
CID 90967423
ethyl 3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-(3-cyanopropoxy)phenyl]prop-2-enoate
CID 91485911
ethyl 3-[2-(2,2,2-trifluoroethylcarbamoyl)-5-(trifluoromethyl)phenyl]prop-2-enoate
CID 76590475
ethyl (E)-3-[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]-4-[2-tri(propan-2-yl)silyloxyethoxy]phenyl]prop-2-enoate
CID 86617674
3-[2-chloro-5-(trifluoromethyl)-3-pyridinyl]prop-2-ene-1-thiol
CID 169455788
ethyl 3-[2-cyano-4-(trifluoromethyl)phenyl]prop-2-enoate
CID 169481036
ethyl 3-(2,4-dichloro-5-fluorophenyl)prop-2-enoate
CID 54245731
ethyl (E)-3-(4-chloro-5-fluoro-3-pyridinyl)prop-2-enoate
CID 125487609
ethyl (E)-3-(4-chloro-2-fluorophenyl)prop-2-enoate
CID 11009728

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[2-chloro-5-(trifluoromethyl)-3-pyridinyl]prop-2-enoate?
The IUPAC name of ethyl (E)-3-[2-chloro-5-(trifluoromethyl)-3-pyridinyl]prop-2-enoate (CID 140543607) is ethyl (E)-3-[2-chloro-5-(trifluoromethyl)-3-pyridinyl]prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[2-chloro-5-(trifluoromethyl)-3-pyridinyl]prop-2-enoate?
The canonical SMILES for ethyl (E)-3-[2-chloro-5-(trifluoromethyl)-3-pyridinyl]prop-2-enoate is CCOC(=O)/C=C/c1cc(C(F)(F)F)cnc1Cl.
What is the InChIKey of ethyl (E)-3-[2-chloro-5-(trifluoromethyl)-3-pyridinyl]prop-2-enoate?
The InChIKey is QFWYMZDJSHGFAK-ONEGZZNKSA-N. The full InChI is InChI=1S/C11H9ClF3NO2/c1-2-18-9(17)4-3-7-5-8(11(13,14)15)6-16-10(7)12/h3-6H,2H2,1H3/b4-3+.
What are the key properties of ethyl (E)-3-[2-chloro-5-(trifluoromethyl)-3-pyridinyl]prop-2-enoate?
ethyl (E)-3-[2-chloro-5-(trifluoromethyl)-3-pyridinyl]prop-2-enoate has a molecular weight of 279.65 g/mol, XLogP of 3.33, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[2-chloro-5-(trifluoromethyl)-3-pyridinyl]prop-2-enoate is sourced from PubChem (CID 140543607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).