(E)-2-acetamido-3-(2,3,4-trifluorophenyl)prop-2-enoic acid

C11H8F3NO3 — CID 113458160

IUPAC(E)-2-acetamido-3-(2,3,4-trifluorophenyl)prop-2-enoic acid
SMILESCC(=O)N/C(=C/c1ccc(F)c(F)c1F)C(=O)O
InChIInChI=1S/C11H8F3NO3/c1-5(16)15-8(11(17)18)4-6-2-3-7(12)10(14)9(6)13/h2-4H,1H3,(H,15,16)(H,17,18)/b8-4+
InChIKeyKOOURSLEOCXHBE-XBXARRHUSA-N
MW259.18 g/mol
LogP1.67
Rot. Bonds3

About (E)-2-acetamido-3-(2,3,4-trifluorophenyl)prop-2-enoic acid

(E)-2-acetamido-3-(2,3,4-trifluorophenyl)prop-2-enoic acid (PubChem CID 113458160) has the molecular formula C11H8F3NO3 and a molecular weight of 259.18 g/mol. Its IUPAC name is (E)-2-acetamido-3-(2,3,4-trifluorophenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-acetamido-3-(2,3,4-trifluorophenyl)prop-2-enoic acid
PubChem CID113458160
Molecular FormulaC11H8F3NO3
Molecular Weight259.18 g/mol
Exact Mass259.05
IUPAC Name(E)-2-acetamido-3-(2,3,4-trifluorophenyl)prop-2-enoic acid
SMILESCC(=O)N/C(=C/c1ccc(F)c(F)c1F)C(=O)O
InChIInChI=1S/C11H8F3NO3/c1-5(16)15-8(11(17)18)4-6-2-3-7(12)10(14)9(6)13/h2-4H,1H3,(H,15,16)(H,17,18)/b8-4+
InChIKeyKOOURSLEOCXHBE-XBXARRHUSA-N
XLogP1.67
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.18
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-2-acetamido-3-(2,4-difluorophenyl)prop-2-enoic acid
CID 96843017
(2Z)-3-oxo-2-[(2,3,4-trifluorophenyl)methylidene]butanoic acid
CID 70486561
(E)-2-acetamido-3-(4-fluorophenyl)prop-2-enoic acid
CID 5399285
(E)-2-acetamido-3-[2-methyl-4-(trifluoromethyl)phenyl]prop-2-enoic acid
CID 102755666
1-[(Z)-3-bromo-2-methylprop-1-enyl]-2,3,4-trifluorobenzene
CID 164649403
(Z)-2-acetamido-3-(2,5-dimethoxyphenyl)prop-2-enoic acid
CID 82254507
methyl (E)-3-(2,3,4-trifluorophenyl)prop-2-enoate
CID 131886234
[(Z)-1-carboxy-2-(2,3,4-trifluorophenyl)ethenyl]imino-iminoazanium
CID 130408752
(Z)-2-acetamido-3-(2-propan-2-yloxyphenyl)prop-2-enoic acid
CID 54846652
(Z)-2-acetamido-3-(1-methyl-2-oxoquinolin-3-yl)prop-2-enoic acid
CID 13471509
(E)-2-acetamido-3-(4-benzoyloxyphenyl)prop-2-enoic acid
CID 171377752
2-acetamido-3-thiophen-3-ylprop-2-enoic acid
CID 818838

Frequently Asked Questions

What is the IUPAC name of (E)-2-acetamido-3-(2,3,4-trifluorophenyl)prop-2-enoic acid?
The IUPAC name of (E)-2-acetamido-3-(2,3,4-trifluorophenyl)prop-2-enoic acid (CID 113458160) is (E)-2-acetamido-3-(2,3,4-trifluorophenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-2-acetamido-3-(2,3,4-trifluorophenyl)prop-2-enoic acid?
The canonical SMILES for (E)-2-acetamido-3-(2,3,4-trifluorophenyl)prop-2-enoic acid is CC(=O)N/C(=C/c1ccc(F)c(F)c1F)C(=O)O.
What is the InChIKey of (E)-2-acetamido-3-(2,3,4-trifluorophenyl)prop-2-enoic acid?
The InChIKey is KOOURSLEOCXHBE-XBXARRHUSA-N. The full InChI is InChI=1S/C11H8F3NO3/c1-5(16)15-8(11(17)18)4-6-2-3-7(12)10(14)9(6)13/h2-4H,1H3,(H,15,16)(H,17,18)/b8-4+.
What are the key properties of (E)-2-acetamido-3-(2,3,4-trifluorophenyl)prop-2-enoic acid?
(E)-2-acetamido-3-(2,3,4-trifluorophenyl)prop-2-enoic acid has a molecular weight of 259.18 g/mol, XLogP of 1.67, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-acetamido-3-(2,3,4-trifluorophenyl)prop-2-enoic acid is sourced from PubChem (CID 113458160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).