ethyl (E)-4-[3-(trifluoromethyl)piperidin-1-yl]but-2-enoate

C12H18F3NO2 — CID 80549499

IUPACethyl (E)-4-[3-(trifluoromethyl)piperidin-1-yl]but-2-enoate
SMILESCCOC(=O)/C=C/CN1CCCC(C(F)(F)F)C1
InChIInChI=1S/C12H18F3NO2/c1-2-18-11(17)6-4-8-16-7-3-5-10(9-16)12(13,14)15/h4,6,10H,2-3,5,7-9H2,1H3/b6-4+
InChIKeyGLRGQRNAHVBTOZ-GQCTYLIASA-N
MW265.27 g/mol
LogP2.38
Rot. Bonds4

About ethyl (E)-4-[3-(trifluoromethyl)piperidin-1-yl]but-2-enoate

ethyl (E)-4-[3-(trifluoromethyl)piperidin-1-yl]but-2-enoate (PubChem CID 80549499) has the molecular formula C12H18F3NO2 and a molecular weight of 265.27 g/mol. Its IUPAC name is ethyl (E)-4-[3-(trifluoromethyl)piperidin-1-yl]but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-[3-(trifluoromethyl)piperidin-1-yl]but-2-enoate
PubChem CID80549499
Molecular FormulaC12H18F3NO2
Molecular Weight265.27 g/mol
Exact Mass265.13
IUPAC Nameethyl (E)-4-[3-(trifluoromethyl)piperidin-1-yl]but-2-enoate
SMILESCCOC(=O)/C=C/CN1CCCC(C(F)(F)F)C1
InChIInChI=1S/C12H18F3NO2/c1-2-18-11(17)6-4-8-16-7-3-5-10(9-16)12(13,14)15/h4,6,10H,2-3,5,7-9H2,1H3/b6-4+
InChIKeyGLRGQRNAHVBTOZ-GQCTYLIASA-N
XLogP2.38
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.27
LogP ≤ 52.38
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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Related Compounds

ethyl (E)-4-(4-propan-2-ylazepan-1-yl)but-2-enoate
CID 80548987
4-[3-(trifluoromethyl)piperidin-1-yl]but-2-en-1-amine
CID 77110534
ethyl (E)-4-(4-amino-3-ethylpiperidin-1-yl)but-2-enoate
CID 81459281
ethyl (E)-4-(3,4-dimethylpyrrolidin-1-yl)but-2-enoate
CID 80549043
ethyl (E)-4-(1,4-oxazepan-4-yl)but-2-enoate
CID 80549639
ethyl (E)-4-(3-morpholin-4-ylpyrrolidin-1-yl)but-2-enoate
CID 80549488
ethyl (E)-4-[2-(hydroxymethyl)pyrrolidin-1-yl]but-2-enoate
CID 80549696
ethyl (E)-4-(8-azaspiro[4.5]decan-8-yl)but-2-enoate
CID 80549264
ethyl (E)-4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)but-2-enoate
CID 80549116
ethyl 2-iodo-3-[[3-(trifluoromethyl)piperidin-1-yl]methyl]benzoate
CID 169449794
ethyl (E)-4-(1,1-dioxo-1,4-thiazinan-4-yl)but-2-enoate
CID 80548894
ethyl (E)-4-(3-azaspiro[5.5]undecan-3-yl)but-2-enoate
CID 80549568

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-[3-(trifluoromethyl)piperidin-1-yl]but-2-enoate?
The IUPAC name of ethyl (E)-4-[3-(trifluoromethyl)piperidin-1-yl]but-2-enoate (CID 80549499) is ethyl (E)-4-[3-(trifluoromethyl)piperidin-1-yl]but-2-enoate.
What is the SMILES notation for ethyl (E)-4-[3-(trifluoromethyl)piperidin-1-yl]but-2-enoate?
The canonical SMILES for ethyl (E)-4-[3-(trifluoromethyl)piperidin-1-yl]but-2-enoate is CCOC(=O)/C=C/CN1CCCC(C(F)(F)F)C1.
What is the InChIKey of ethyl (E)-4-[3-(trifluoromethyl)piperidin-1-yl]but-2-enoate?
The InChIKey is GLRGQRNAHVBTOZ-GQCTYLIASA-N. The full InChI is InChI=1S/C12H18F3NO2/c1-2-18-11(17)6-4-8-16-7-3-5-10(9-16)12(13,14)15/h4,6,10H,2-3,5,7-9H2,1H3/b6-4+.
What are the key properties of ethyl (E)-4-[3-(trifluoromethyl)piperidin-1-yl]but-2-enoate?
ethyl (E)-4-[3-(trifluoromethyl)piperidin-1-yl]but-2-enoate has a molecular weight of 265.27 g/mol, XLogP of 2.38, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-[3-(trifluoromethyl)piperidin-1-yl]but-2-enoate is sourced from PubChem (CID 80549499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).