(E)-4-oxo-4-[[3-(2,2,2-trifluoroethoxy)cyclohexyl]amino]but-2-enoic acid

C12H16F3NO4 — CID 60940704

IUPAC(E)-4-oxo-4-[[3-(2,2,2-trifluoroethoxy)cyclohexyl]amino]but-2-enoic acid
SMILESO=C(O)/C=C/C(=O)NC1CCCC(OCC(F)(F)F)C1
InChIInChI=1S/C12H16F3NO4/c13-12(14,15)7-20-9-3-1-2-8(6-9)16-10(17)4-5-11(18)19/h4-5,8-9H,1-3,6-7H2,(H,16,17)(H,18,19)/b5-4+
InChIKeyIXBNJJDRLYQRND-SNAWJCMRSA-N
MW295.26 g/mol
LogP1.63
Rot. Bonds5

About (E)-4-oxo-4-[[3-(2,2,2-trifluoroethoxy)cyclohexyl]amino]but-2-enoic acid

(E)-4-oxo-4-[[3-(2,2,2-trifluoroethoxy)cyclohexyl]amino]but-2-enoic acid (PubChem CID 60940704) has the molecular formula C12H16F3NO4 and a molecular weight of 295.26 g/mol. Its IUPAC name is (E)-4-oxo-4-[[3-(2,2,2-trifluoroethoxy)cyclohexyl]amino]but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-oxo-4-[[3-(2,2,2-trifluoroethoxy)cyclohexyl]amino]but-2-enoic acid
PubChem CID60940704
Molecular FormulaC12H16F3NO4
Molecular Weight295.26 g/mol
Exact Mass295.10
IUPAC Name(E)-4-oxo-4-[[3-(2,2,2-trifluoroethoxy)cyclohexyl]amino]but-2-enoic acid
SMILESO=C(O)/C=C/C(=O)NC1CCCC(OCC(F)(F)F)C1
InChIInChI=1S/C12H16F3NO4/c13-12(14,15)7-20-9-3-1-2-8(6-9)16-10(17)4-5-11(18)19/h4-5,8-9H,1-3,6-7H2,(H,16,17)(H,18,19)/b5-4+
InChIKeyIXBNJJDRLYQRND-SNAWJCMRSA-N
XLogP1.63
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.26
LogP ≤ 51.63
H-Bond Donors ≤ 52
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 (E)-4-oxo-4-[[3-(2,2,2-trifluoroethoxy)cyclohexyl]amino]but-2-enoic acid?
The IUPAC name of (E)-4-oxo-4-[[3-(2,2,2-trifluoroethoxy)cyclohexyl]amino]but-2-enoic acid (CID 60940704) is (E)-4-oxo-4-[[3-(2,2,2-trifluoroethoxy)cyclohexyl]amino]but-2-enoic acid.
What is the SMILES notation for (E)-4-oxo-4-[[3-(2,2,2-trifluoroethoxy)cyclohexyl]amino]but-2-enoic acid?
The canonical SMILES for (E)-4-oxo-4-[[3-(2,2,2-trifluoroethoxy)cyclohexyl]amino]but-2-enoic acid is O=C(O)/C=C/C(=O)NC1CCCC(OCC(F)(F)F)C1.
What is the InChIKey of (E)-4-oxo-4-[[3-(2,2,2-trifluoroethoxy)cyclohexyl]amino]but-2-enoic acid?
The InChIKey is IXBNJJDRLYQRND-SNAWJCMRSA-N. The full InChI is InChI=1S/C12H16F3NO4/c13-12(14,15)7-20-9-3-1-2-8(6-9)16-10(17)4-5-11(18)19/h4-5,8-9H,1-3,6-7H2,(H,16,17)(H,18,19)/b5-4+.
What are the key properties of (E)-4-oxo-4-[[3-(2,2,2-trifluoroethoxy)cyclohexyl]amino]but-2-enoic acid?
(E)-4-oxo-4-[[3-(2,2,2-trifluoroethoxy)cyclohexyl]amino]but-2-enoic acid has a molecular weight of 295.26 g/mol, XLogP of 1.63, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-oxo-4-[[3-(2,2,2-trifluoroethoxy)cyclohexyl]amino]but-2-enoic acid is sourced from PubChem (CID 60940704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).