(E)-3-(3,5-dichlorophenyl)-2-[[(2,2,2-trifluoroacetyl)amino]methyl]prop-2-enoic acid

C12H8Cl2F3NO3 — CID 87209611

IUPAC(E)-3-(3,5-dichlorophenyl)-2-[[(2,2,2-trifluoroacetyl)amino]methyl]prop-2-enoic acid
SMILESO=C(O)/C(=C/c1cc(Cl)cc(Cl)c1)CNC(=O)C(F)(F)F
InChIInChI=1S/C12H8Cl2F3NO3/c13-8-2-6(3-9(14)4-8)1-7(10(19)20)5-18-11(21)12(15,16)17/h1-4H,5H2,(H,18,21)(H,19,20)/b7-1+
InChIKeyWSNYLMWPOZXYET-LREOWRDNSA-N
MW342.10 g/mol
LogP3.14
Rot. Bonds4

About (E)-3-(3,5-dichlorophenyl)-2-[[(2,2,2-trifluoroacetyl)amino]methyl]prop-2-enoic acid

(E)-3-(3,5-dichlorophenyl)-2-[[(2,2,2-trifluoroacetyl)amino]methyl]prop-2-enoic acid (PubChem CID 87209611) has the molecular formula C12H8Cl2F3NO3 and a molecular weight of 342.10 g/mol. Its IUPAC name is (E)-3-(3,5-dichlorophenyl)-2-[[(2,2,2-trifluoroacetyl)amino]methyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(3,5-dichlorophenyl)-2-[[(2,2,2-trifluoroacetyl)amino]methyl]prop-2-enoic acid
PubChem CID87209611
Molecular FormulaC12H8Cl2F3NO3
Molecular Weight342.10 g/mol
Exact Mass340.98
IUPAC Name(E)-3-(3,5-dichlorophenyl)-2-[[(2,2,2-trifluoroacetyl)amino]methyl]prop-2-enoic acid
SMILESO=C(O)/C(=C/c1cc(Cl)cc(Cl)c1)CNC(=O)C(F)(F)F
InChIInChI=1S/C12H8Cl2F3NO3/c13-8-2-6(3-9(14)4-8)1-7(10(19)20)5-18-11(21)12(15,16)17/h1-4H,5H2,(H,18,21)(H,19,20)/b7-1+
InChIKeyWSNYLMWPOZXYET-LREOWRDNSA-N
XLogP3.14
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.10
LogP ≤ 53.14
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-(3,5-dichlorophenyl)-2-[[(2,2,2-trifluoroacetyl)amino]methyl]prop-2-enoic acid?
The IUPAC name of (E)-3-(3,5-dichlorophenyl)-2-[[(2,2,2-trifluoroacetyl)amino]methyl]prop-2-enoic acid (CID 87209611) is (E)-3-(3,5-dichlorophenyl)-2-[[(2,2,2-trifluoroacetyl)amino]methyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-(3,5-dichlorophenyl)-2-[[(2,2,2-trifluoroacetyl)amino]methyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-(3,5-dichlorophenyl)-2-[[(2,2,2-trifluoroacetyl)amino]methyl]prop-2-enoic acid is O=C(O)/C(=C/c1cc(Cl)cc(Cl)c1)CNC(=O)C(F)(F)F.
What is the InChIKey of (E)-3-(3,5-dichlorophenyl)-2-[[(2,2,2-trifluoroacetyl)amino]methyl]prop-2-enoic acid?
The InChIKey is WSNYLMWPOZXYET-LREOWRDNSA-N. The full InChI is InChI=1S/C12H8Cl2F3NO3/c13-8-2-6(3-9(14)4-8)1-7(10(19)20)5-18-11(21)12(15,16)17/h1-4H,5H2,(H,18,21)(H,19,20)/b7-1+.
What are the key properties of (E)-3-(3,5-dichlorophenyl)-2-[[(2,2,2-trifluoroacetyl)amino]methyl]prop-2-enoic acid?
(E)-3-(3,5-dichlorophenyl)-2-[[(2,2,2-trifluoroacetyl)amino]methyl]prop-2-enoic acid has a molecular weight of 342.10 g/mol, XLogP of 3.14, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,5-dichlorophenyl)-2-[[(2,2,2-trifluoroacetyl)amino]methyl]prop-2-enoic acid is sourced from PubChem (CID 87209611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).