methyl 2-ethyl-4-[4-(trifluoromethyl)piperidin-1-yl]but-2-enoate

C13H20F3NO2 — CID 77101678

IUPACmethyl 2-ethyl-4-[4-(trifluoromethyl)piperidin-1-yl]but-2-enoate
SMILESCCC(=CCN1CCC(C(F)(F)F)CC1)C(=O)OC
InChIInChI=1S/C13H20F3NO2/c1-3-10(12(18)19-2)4-7-17-8-5-11(6-9-17)13(14,15)16/h4,11H,3,5-9H2,1-2H3
InChIKeyMYNMILIPNNQCDR-UHFFFAOYSA-N
MW279.30 g/mol
LogP2.77
Rot. Bonds4

About methyl 2-ethyl-4-[4-(trifluoromethyl)piperidin-1-yl]but-2-enoate

methyl 2-ethyl-4-[4-(trifluoromethyl)piperidin-1-yl]but-2-enoate (PubChem CID 77101678) has the molecular formula C13H20F3NO2 and a molecular weight of 279.30 g/mol. Its IUPAC name is methyl 2-ethyl-4-[4-(trifluoromethyl)piperidin-1-yl]but-2-enoate.

Molecular Properties

Compound Namemethyl 2-ethyl-4-[4-(trifluoromethyl)piperidin-1-yl]but-2-enoate
PubChem CID77101678
Molecular FormulaC13H20F3NO2
Molecular Weight279.30 g/mol
Exact Mass279.14
IUPAC Namemethyl 2-ethyl-4-[4-(trifluoromethyl)piperidin-1-yl]but-2-enoate
SMILESCCC(=CCN1CCC(C(F)(F)F)CC1)C(=O)OC
InChIInChI=1S/C13H20F3NO2/c1-3-10(12(18)19-2)4-7-17-8-5-11(6-9-17)13(14,15)16/h4,11H,3,5-9H2,1-2H3
InChIKeyMYNMILIPNNQCDR-UHFFFAOYSA-N
XLogP2.77
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 52.77
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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Frequently Asked Questions

What is the IUPAC name of methyl 2-ethyl-4-[4-(trifluoromethyl)piperidin-1-yl]but-2-enoate?
The IUPAC name of methyl 2-ethyl-4-[4-(trifluoromethyl)piperidin-1-yl]but-2-enoate (CID 77101678) is methyl 2-ethyl-4-[4-(trifluoromethyl)piperidin-1-yl]but-2-enoate.
What is the SMILES notation for methyl 2-ethyl-4-[4-(trifluoromethyl)piperidin-1-yl]but-2-enoate?
The canonical SMILES for methyl 2-ethyl-4-[4-(trifluoromethyl)piperidin-1-yl]but-2-enoate is CCC(=CCN1CCC(C(F)(F)F)CC1)C(=O)OC.
What is the InChIKey of methyl 2-ethyl-4-[4-(trifluoromethyl)piperidin-1-yl]but-2-enoate?
The InChIKey is MYNMILIPNNQCDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3NO2/c1-3-10(12(18)19-2)4-7-17-8-5-11(6-9-17)13(14,15)16/h4,11H,3,5-9H2,1-2H3.
What are the key properties of methyl 2-ethyl-4-[4-(trifluoromethyl)piperidin-1-yl]but-2-enoate?
methyl 2-ethyl-4-[4-(trifluoromethyl)piperidin-1-yl]but-2-enoate has a molecular weight of 279.30 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-ethyl-4-[4-(trifluoromethyl)piperidin-1-yl]but-2-enoate is sourced from PubChem (CID 77101678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).