4-oxo-4-[[3-(trifluoromethyl)cyclohexyl]amino]but-2-enoic acid

C11H14F3NO3 — CID 2927754

IUPAC4-oxo-4-[[3-(trifluoromethyl)cyclohexyl]amino]but-2-enoic acid
SMILESO=C(O)C=CC(=O)NC1CCCC(C(F)(F)F)C1
InChIInChI=1S/C11H14F3NO3/c12-11(13,14)7-2-1-3-8(6-7)15-9(16)4-5-10(17)18/h4-5,7-8H,1-3,6H2,(H,15,16)(H,17,18)
InChIKeyGKEVMNYXOTYLMG-UHFFFAOYSA-N
MW265.23 g/mol
LogP1.86
Rot. Bonds3

About 4-oxo-4-[[3-(trifluoromethyl)cyclohexyl]amino]but-2-enoic acid

4-oxo-4-[[3-(trifluoromethyl)cyclohexyl]amino]but-2-enoic acid (PubChem CID 2927754) has the molecular formula C11H14F3NO3 and a molecular weight of 265.23 g/mol. Its IUPAC name is 4-oxo-4-[[3-(trifluoromethyl)cyclohexyl]amino]but-2-enoic acid.

Molecular Properties

Compound Name4-oxo-4-[[3-(trifluoromethyl)cyclohexyl]amino]but-2-enoic acid
PubChem CID2927754
Molecular FormulaC11H14F3NO3
Molecular Weight265.23 g/mol
Exact Mass265.09
IUPAC Name4-oxo-4-[[3-(trifluoromethyl)cyclohexyl]amino]but-2-enoic acid
SMILESO=C(O)C=CC(=O)NC1CCCC(C(F)(F)F)C1
InChIInChI=1S/C11H14F3NO3/c12-11(13,14)7-2-1-3-8(6-7)15-9(16)4-5-10(17)18/h4-5,7-8H,1-3,6H2,(H,15,16)(H,17,18)
InChIKeyGKEVMNYXOTYLMG-UHFFFAOYSA-N
XLogP1.86
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.23
LogP ≤ 51.86
H-Bond Donors ≤ 52
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 4-oxo-4-[[3-(trifluoromethyl)cyclohexyl]amino]but-2-enoic acid?
The IUPAC name of 4-oxo-4-[[3-(trifluoromethyl)cyclohexyl]amino]but-2-enoic acid (CID 2927754) is 4-oxo-4-[[3-(trifluoromethyl)cyclohexyl]amino]but-2-enoic acid.
What is the SMILES notation for 4-oxo-4-[[3-(trifluoromethyl)cyclohexyl]amino]but-2-enoic acid?
The canonical SMILES for 4-oxo-4-[[3-(trifluoromethyl)cyclohexyl]amino]but-2-enoic acid is O=C(O)C=CC(=O)NC1CCCC(C(F)(F)F)C1.
What is the InChIKey of 4-oxo-4-[[3-(trifluoromethyl)cyclohexyl]amino]but-2-enoic acid?
The InChIKey is GKEVMNYXOTYLMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3NO3/c12-11(13,14)7-2-1-3-8(6-7)15-9(16)4-5-10(17)18/h4-5,7-8H,1-3,6H2,(H,15,16)(H,17,18).
What are the key properties of 4-oxo-4-[[3-(trifluoromethyl)cyclohexyl]amino]but-2-enoic acid?
4-oxo-4-[[3-(trifluoromethyl)cyclohexyl]amino]but-2-enoic acid has a molecular weight of 265.23 g/mol, XLogP of 1.86, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-4-[[3-(trifluoromethyl)cyclohexyl]amino]but-2-enoic acid is sourced from PubChem (CID 2927754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).