(E)-3-[5-[[[2-(2,2,2-trifluoroethoxy)acetyl]amino]methyl]thiophen-2-yl]prop-2-enoic acid

C12H12F3NO4S — CID 103211927

IUPAC(E)-3-[5-[[[2-(2,2,2-trifluoroethoxy)acetyl]amino]methyl]thiophen-2-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(CNC(=O)COCC(F)(F)F)s1
InChIInChI=1S/C12H12F3NO4S/c13-12(14,15)7-20-6-10(17)16-5-9-2-1-8(21-9)3-4-11(18)19/h1-4H,5-7H2,(H,16,17)(H,18,19)/b4-3+
InChIKeyOPAGOFSOPPHZRU-ONEGZZNKSA-N
MW323.29 g/mol
LogP2.04
Rot. Bonds7

About (E)-3-[5-[[[2-(2,2,2-trifluoroethoxy)acetyl]amino]methyl]thiophen-2-yl]prop-2-enoic acid

(E)-3-[5-[[[2-(2,2,2-trifluoroethoxy)acetyl]amino]methyl]thiophen-2-yl]prop-2-enoic acid (PubChem CID 103211927) has the molecular formula C12H12F3NO4S and a molecular weight of 323.29 g/mol. Its IUPAC name is (E)-3-[5-[[[2-(2,2,2-trifluoroethoxy)acetyl]amino]methyl]thiophen-2-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-[[[2-(2,2,2-trifluoroethoxy)acetyl]amino]methyl]thiophen-2-yl]prop-2-enoic acid
PubChem CID103211927
Molecular FormulaC12H12F3NO4S
Molecular Weight323.29 g/mol
Exact Mass323.04
IUPAC Name(E)-3-[5-[[[2-(2,2,2-trifluoroethoxy)acetyl]amino]methyl]thiophen-2-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1ccc(CNC(=O)COCC(F)(F)F)s1
InChIInChI=1S/C12H12F3NO4S/c13-12(14,15)7-20-6-10(17)16-5-9-2-1-8(21-9)3-4-11(18)19/h1-4H,5-7H2,(H,16,17)(H,18,19)/b4-3+
InChIKeyOPAGOFSOPPHZRU-ONEGZZNKSA-N
XLogP2.04
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.29
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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)-3-[5-[[[2-(2,2,2-trifluoroethoxy)acetyl]amino]methyl]thiophen-2-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-[[[2-(2,2,2-trifluoroethoxy)acetyl]amino]methyl]thiophen-2-yl]prop-2-enoic acid (CID 103211927) is (E)-3-[5-[[[2-(2,2,2-trifluoroethoxy)acetyl]amino]methyl]thiophen-2-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-[[[2-(2,2,2-trifluoroethoxy)acetyl]amino]methyl]thiophen-2-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-[[[2-(2,2,2-trifluoroethoxy)acetyl]amino]methyl]thiophen-2-yl]prop-2-enoic acid is O=C(O)/C=C/c1ccc(CNC(=O)COCC(F)(F)F)s1.
What is the InChIKey of (E)-3-[5-[[[2-(2,2,2-trifluoroethoxy)acetyl]amino]methyl]thiophen-2-yl]prop-2-enoic acid?
The InChIKey is OPAGOFSOPPHZRU-ONEGZZNKSA-N. The full InChI is InChI=1S/C12H12F3NO4S/c13-12(14,15)7-20-6-10(17)16-5-9-2-1-8(21-9)3-4-11(18)19/h1-4H,5-7H2,(H,16,17)(H,18,19)/b4-3+.
What are the key properties of (E)-3-[5-[[[2-(2,2,2-trifluoroethoxy)acetyl]amino]methyl]thiophen-2-yl]prop-2-enoic acid?
(E)-3-[5-[[[2-(2,2,2-trifluoroethoxy)acetyl]amino]methyl]thiophen-2-yl]prop-2-enoic acid has a molecular weight of 323.29 g/mol, XLogP of 2.04, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-[[[2-(2,2,2-trifluoroethoxy)acetyl]amino]methyl]thiophen-2-yl]prop-2-enoic acid is sourced from PubChem (CID 103211927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).