tert-butyl (E)-5-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]oxy]pent-2-enoate

C16H20F3NO3 — CID 59845770

IUPACtert-butyl (E)-5-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]oxy]pent-2-enoate
SMILESCc1ccc(C(F)(F)F)nc1OCC/C=C/C(=O)OC(C)(C)C
InChIInChI=1S/C16H20F3NO3/c1-11-8-9-12(16(17,18)19)20-14(11)22-10-6-5-7-13(21)23-15(2,3)4/h5,7-9H,6,10H2,1-4H3/b7-5+
InChIKeyHPKQHQFZEIYNJG-FNORWQNLSA-N
MW331.33 g/mol
LogP4.08
Rot. Bonds5

About tert-butyl (E)-5-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]oxy]pent-2-enoate

tert-butyl (E)-5-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]oxy]pent-2-enoate (PubChem CID 59845770) has the molecular formula C16H20F3NO3 and a molecular weight of 331.33 g/mol. Its IUPAC name is tert-butyl (E)-5-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]oxy]pent-2-enoate.

Molecular Properties

Compound Nametert-butyl (E)-5-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]oxy]pent-2-enoate
PubChem CID59845770
Molecular FormulaC16H20F3NO3
Molecular Weight331.33 g/mol
Exact Mass331.14
IUPAC Nametert-butyl (E)-5-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]oxy]pent-2-enoate
SMILESCc1ccc(C(F)(F)F)nc1OCC/C=C/C(=O)OC(C)(C)C
InChIInChI=1S/C16H20F3NO3/c1-11-8-9-12(16(17,18)19)20-14(11)22-10-6-5-7-13(21)23-15(2,3)4/h5,7-9H,6,10H2,1-4H3/b7-5+
InChIKeyHPKQHQFZEIYNJG-FNORWQNLSA-N
XLogP4.08
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.33
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 tert-butyl (E)-5-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]oxy]pent-2-enoate?
The IUPAC name of tert-butyl (E)-5-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]oxy]pent-2-enoate (CID 59845770) is tert-butyl (E)-5-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]oxy]pent-2-enoate.
What is the SMILES notation for tert-butyl (E)-5-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]oxy]pent-2-enoate?
The canonical SMILES for tert-butyl (E)-5-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]oxy]pent-2-enoate is Cc1ccc(C(F)(F)F)nc1OCC/C=C/C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (E)-5-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]oxy]pent-2-enoate?
The InChIKey is HPKQHQFZEIYNJG-FNORWQNLSA-N. The full InChI is InChI=1S/C16H20F3NO3/c1-11-8-9-12(16(17,18)19)20-14(11)22-10-6-5-7-13(21)23-15(2,3)4/h5,7-9H,6,10H2,1-4H3/b7-5+.
What are the key properties of tert-butyl (E)-5-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]oxy]pent-2-enoate?
tert-butyl (E)-5-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]oxy]pent-2-enoate has a molecular weight of 331.33 g/mol, XLogP of 4.08, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-5-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]oxy]pent-2-enoate is sourced from PubChem (CID 59845770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).