ethyl 3-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]prop-2-enoate

C12H16F3NO3 — CID 72643756

IUPACethyl 3-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]prop-2-enoate
SMILESCCOC(=O)C=CC1CCN(C(=O)C(F)(F)F)CC1
InChIInChI=1S/C12H16F3NO3/c1-2-19-10(17)4-3-9-5-7-16(8-6-9)11(18)12(13,14)15/h3-4,9H,2,5-8H2,1H3
InChIKeyXCKLSKDPKDDIBE-UHFFFAOYSA-N
MW279.26 g/mol
LogP1.91
Rot. Bonds3

About ethyl 3-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]prop-2-enoate

ethyl 3-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]prop-2-enoate (PubChem CID 72643756) has the molecular formula C12H16F3NO3 and a molecular weight of 279.26 g/mol. Its IUPAC name is ethyl 3-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]prop-2-enoate
PubChem CID72643756
Molecular FormulaC12H16F3NO3
Molecular Weight279.26 g/mol
Exact Mass279.11
IUPAC Nameethyl 3-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]prop-2-enoate
SMILESCCOC(=O)C=CC1CCN(C(=O)C(F)(F)F)CC1
InChIInChI=1S/C12H16F3NO3/c1-2-19-10(17)4-3-9-5-7-16(8-6-9)11(18)12(13,14)15/h3-4,9H,2,5-8H2,1H3
InChIKeyXCKLSKDPKDDIBE-UHFFFAOYSA-N
XLogP1.91
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.26
LogP ≤ 51.91
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 ethyl 3-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]prop-2-enoate?
The IUPAC name of ethyl 3-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]prop-2-enoate (CID 72643756) is ethyl 3-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]prop-2-enoate.
What is the SMILES notation for ethyl 3-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]prop-2-enoate?
The canonical SMILES for ethyl 3-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]prop-2-enoate is CCOC(=O)C=CC1CCN(C(=O)C(F)(F)F)CC1.
What is the InChIKey of ethyl 3-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]prop-2-enoate?
The InChIKey is XCKLSKDPKDDIBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3NO3/c1-2-19-10(17)4-3-9-5-7-16(8-6-9)11(18)12(13,14)15/h3-4,9H,2,5-8H2,1H3.
What are the key properties of ethyl 3-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]prop-2-enoate?
ethyl 3-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]prop-2-enoate has a molecular weight of 279.26 g/mol, XLogP of 1.91, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]prop-2-enoate is sourced from PubChem (CID 72643756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).