2-ethyl-4-[4-(trifluoromethyl)piperidin-1-yl]but-2-enoic acid

C12H18F3NO2 — CID 77101789

IUPAC2-ethyl-4-[4-(trifluoromethyl)piperidin-1-yl]but-2-enoic acid
SMILESCCC(=CCN1CCC(C(F)(F)F)CC1)C(=O)O
InChIInChI=1S/C12H18F3NO2/c1-2-9(11(17)18)3-6-16-7-4-10(5-8-16)12(13,14)15/h3,10H,2,4-8H2,1H3,(H,17,18)
InChIKeyAJNHQKOIOABAQG-UHFFFAOYSA-N
MW265.27 g/mol
LogP2.68
Rot. Bonds4

About 2-ethyl-4-[4-(trifluoromethyl)piperidin-1-yl]but-2-enoic acid

2-ethyl-4-[4-(trifluoromethyl)piperidin-1-yl]but-2-enoic acid (PubChem CID 77101789) has the molecular formula C12H18F3NO2 and a molecular weight of 265.27 g/mol. Its IUPAC name is 2-ethyl-4-[4-(trifluoromethyl)piperidin-1-yl]but-2-enoic acid.

Molecular Properties

Compound Name2-ethyl-4-[4-(trifluoromethyl)piperidin-1-yl]but-2-enoic acid
PubChem CID77101789
Molecular FormulaC12H18F3NO2
Molecular Weight265.27 g/mol
Exact Mass265.13
IUPAC Name2-ethyl-4-[4-(trifluoromethyl)piperidin-1-yl]but-2-enoic acid
SMILESCCC(=CCN1CCC(C(F)(F)F)CC1)C(=O)O
InChIInChI=1S/C12H18F3NO2/c1-2-9(11(17)18)3-6-16-7-4-10(5-8-16)12(13,14)15/h3,10H,2,4-8H2,1H3,(H,17,18)
InChIKeyAJNHQKOIOABAQG-UHFFFAOYSA-N
XLogP2.68
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.27
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 2-ethyl-4-[4-(trifluoromethyl)piperidin-1-yl]but-2-enoic acid?
The IUPAC name of 2-ethyl-4-[4-(trifluoromethyl)piperidin-1-yl]but-2-enoic acid (CID 77101789) is 2-ethyl-4-[4-(trifluoromethyl)piperidin-1-yl]but-2-enoic acid.
What is the SMILES notation for 2-ethyl-4-[4-(trifluoromethyl)piperidin-1-yl]but-2-enoic acid?
The canonical SMILES for 2-ethyl-4-[4-(trifluoromethyl)piperidin-1-yl]but-2-enoic acid is CCC(=CCN1CCC(C(F)(F)F)CC1)C(=O)O.
What is the InChIKey of 2-ethyl-4-[4-(trifluoromethyl)piperidin-1-yl]but-2-enoic acid?
The InChIKey is AJNHQKOIOABAQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3NO2/c1-2-9(11(17)18)3-6-16-7-4-10(5-8-16)12(13,14)15/h3,10H,2,4-8H2,1H3,(H,17,18).
What are the key properties of 2-ethyl-4-[4-(trifluoromethyl)piperidin-1-yl]but-2-enoic acid?
2-ethyl-4-[4-(trifluoromethyl)piperidin-1-yl]but-2-enoic acid has a molecular weight of 265.27 g/mol, XLogP of 2.68, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-[4-(trifluoromethyl)piperidin-1-yl]but-2-enoic acid is sourced from PubChem (CID 77101789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).