(E)-3-phenyl-2-[[(2,2,2-trifluoroacetyl)amino]methyl]prop-2-enoic acid

C12H10F3NO3 — CID 87209676

IUPAC(E)-3-phenyl-2-[[(2,2,2-trifluoroacetyl)amino]methyl]prop-2-enoic acid
SMILESO=C(O)/C(=C/c1ccccc1)CNC(=O)C(F)(F)F
InChIInChI=1S/C12H10F3NO3/c13-12(14,15)11(19)16-7-9(10(17)18)6-8-4-2-1-3-5-8/h1-6H,7H2,(H,16,19)(H,17,18)/b9-6+
InChIKeyXHOQAWIPEACANY-RMKNXTFCSA-N
MW273.21 g/mol
LogP1.83
Rot. Bonds4

About (E)-3-phenyl-2-[[(2,2,2-trifluoroacetyl)amino]methyl]prop-2-enoic acid

(E)-3-phenyl-2-[[(2,2,2-trifluoroacetyl)amino]methyl]prop-2-enoic acid (PubChem CID 87209676) has the molecular formula C12H10F3NO3 and a molecular weight of 273.21 g/mol. Its IUPAC name is (E)-3-phenyl-2-[[(2,2,2-trifluoroacetyl)amino]methyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-phenyl-2-[[(2,2,2-trifluoroacetyl)amino]methyl]prop-2-enoic acid
PubChem CID87209676
Molecular FormulaC12H10F3NO3
Molecular Weight273.21 g/mol
Exact Mass273.06
IUPAC Name(E)-3-phenyl-2-[[(2,2,2-trifluoroacetyl)amino]methyl]prop-2-enoic acid
SMILESO=C(O)/C(=C/c1ccccc1)CNC(=O)C(F)(F)F
InChIInChI=1S/C12H10F3NO3/c13-12(14,15)11(19)16-7-9(10(17)18)6-8-4-2-1-3-5-8/h1-6H,7H2,(H,16,19)(H,17,18)/b9-6+
InChIKeyXHOQAWIPEACANY-RMKNXTFCSA-N
XLogP1.83
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.21
LogP ≤ 51.83
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 (E)-3-phenyl-2-[[(2,2,2-trifluoroacetyl)amino]methyl]prop-2-enoic acid?
The IUPAC name of (E)-3-phenyl-2-[[(2,2,2-trifluoroacetyl)amino]methyl]prop-2-enoic acid (CID 87209676) is (E)-3-phenyl-2-[[(2,2,2-trifluoroacetyl)amino]methyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-phenyl-2-[[(2,2,2-trifluoroacetyl)amino]methyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-phenyl-2-[[(2,2,2-trifluoroacetyl)amino]methyl]prop-2-enoic acid is O=C(O)/C(=C/c1ccccc1)CNC(=O)C(F)(F)F.
What is the InChIKey of (E)-3-phenyl-2-[[(2,2,2-trifluoroacetyl)amino]methyl]prop-2-enoic acid?
The InChIKey is XHOQAWIPEACANY-RMKNXTFCSA-N. The full InChI is InChI=1S/C12H10F3NO3/c13-12(14,15)11(19)16-7-9(10(17)18)6-8-4-2-1-3-5-8/h1-6H,7H2,(H,16,19)(H,17,18)/b9-6+.
What are the key properties of (E)-3-phenyl-2-[[(2,2,2-trifluoroacetyl)amino]methyl]prop-2-enoic acid?
(E)-3-phenyl-2-[[(2,2,2-trifluoroacetyl)amino]methyl]prop-2-enoic acid has a molecular weight of 273.21 g/mol, XLogP of 1.83, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-phenyl-2-[[(2,2,2-trifluoroacetyl)amino]methyl]prop-2-enoic acid is sourced from PubChem (CID 87209676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).