butyl (E)-3-(2,3,5,6-tetrafluoro-4-pyridinyl)prop-2-enoate

C12H11F4NO2 — CID 46704351

IUPACbutyl (E)-3-(2,3,5,6-tetrafluoro-4-pyridinyl)prop-2-enoate
SMILESCCCCOC(=O)/C=C/c1c(F)c(F)nc(F)c1F
InChIInChI=1S/C12H11F4NO2/c1-2-3-6-19-8(18)5-4-7-9(13)11(15)17-12(16)10(7)14/h4-5H,2-3,6H2,1H3/b5-4+
InChIKeyLUPMQJBFZQHODJ-SNAWJCMRSA-N
MW277.22 g/mol
LogP2.99
Rot. Bonds5

About butyl (E)-3-(2,3,5,6-tetrafluoro-4-pyridinyl)prop-2-enoate

butyl (E)-3-(2,3,5,6-tetrafluoro-4-pyridinyl)prop-2-enoate (PubChem CID 46704351) has the molecular formula C12H11F4NO2 and a molecular weight of 277.22 g/mol. Its IUPAC name is butyl (E)-3-(2,3,5,6-tetrafluoro-4-pyridinyl)prop-2-enoate.

Molecular Properties

Compound Namebutyl (E)-3-(2,3,5,6-tetrafluoro-4-pyridinyl)prop-2-enoate
PubChem CID46704351
Molecular FormulaC12H11F4NO2
Molecular Weight277.22 g/mol
Exact Mass277.07
IUPAC Namebutyl (E)-3-(2,3,5,6-tetrafluoro-4-pyridinyl)prop-2-enoate
SMILESCCCCOC(=O)/C=C/c1c(F)c(F)nc(F)c1F
InChIInChI=1S/C12H11F4NO2/c1-2-3-6-19-8(18)5-4-7-9(13)11(15)17-12(16)10(7)14/h4-5H,2-3,6H2,1H3/b5-4+
InChIKeyLUPMQJBFZQHODJ-SNAWJCMRSA-N
XLogP2.99
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.22
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl (E)-3-(2,3,5,6-tetrafluoro-4-pyridinyl)prop-2-enoate?
The IUPAC name of butyl (E)-3-(2,3,5,6-tetrafluoro-4-pyridinyl)prop-2-enoate (CID 46704351) is butyl (E)-3-(2,3,5,6-tetrafluoro-4-pyridinyl)prop-2-enoate.
What is the SMILES notation for butyl (E)-3-(2,3,5,6-tetrafluoro-4-pyridinyl)prop-2-enoate?
The canonical SMILES for butyl (E)-3-(2,3,5,6-tetrafluoro-4-pyridinyl)prop-2-enoate is CCCCOC(=O)/C=C/c1c(F)c(F)nc(F)c1F.
What is the InChIKey of butyl (E)-3-(2,3,5,6-tetrafluoro-4-pyridinyl)prop-2-enoate?
The InChIKey is LUPMQJBFZQHODJ-SNAWJCMRSA-N. The full InChI is InChI=1S/C12H11F4NO2/c1-2-3-6-19-8(18)5-4-7-9(13)11(15)17-12(16)10(7)14/h4-5H,2-3,6H2,1H3/b5-4+.
What are the key properties of butyl (E)-3-(2,3,5,6-tetrafluoro-4-pyridinyl)prop-2-enoate?
butyl (E)-3-(2,3,5,6-tetrafluoro-4-pyridinyl)prop-2-enoate has a molecular weight of 277.22 g/mol, XLogP of 2.99, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (E)-3-(2,3,5,6-tetrafluoro-4-pyridinyl)prop-2-enoate is sourced from PubChem (CID 46704351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).