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

C12H9ClF3NO3 — CID 87209751

IUPAC(E)-3-(2-chlorophenyl)-2-[[(2,2,2-trifluoroacetyl)amino]methyl]prop-2-enoic acid
SMILESO=C(O)/C(=C/c1ccccc1Cl)CNC(=O)C(F)(F)F
InChIInChI=1S/C12H9ClF3NO3/c13-9-4-2-1-3-7(9)5-8(10(18)19)6-17-11(20)12(14,15)16/h1-5H,6H2,(H,17,20)(H,18,19)/b8-5+
InChIKeyRNHXEEGBRSBZEI-VMPITWQZSA-N
MW307.66 g/mol
LogP2.49
Rot. Bonds4

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

(E)-3-(2-chlorophenyl)-2-[[(2,2,2-trifluoroacetyl)amino]methyl]prop-2-enoic acid (PubChem CID 87209751) has the molecular formula C12H9ClF3NO3 and a molecular weight of 307.66 g/mol. Its IUPAC name is (E)-3-(2-chlorophenyl)-2-[[(2,2,2-trifluoroacetyl)amino]methyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(2-chlorophenyl)-2-[[(2,2,2-trifluoroacetyl)amino]methyl]prop-2-enoic acid
PubChem CID87209751
Molecular FormulaC12H9ClF3NO3
Molecular Weight307.66 g/mol
Exact Mass307.02
IUPAC Name(E)-3-(2-chlorophenyl)-2-[[(2,2,2-trifluoroacetyl)amino]methyl]prop-2-enoic acid
SMILESO=C(O)/C(=C/c1ccccc1Cl)CNC(=O)C(F)(F)F
InChIInChI=1S/C12H9ClF3NO3/c13-9-4-2-1-3-7(9)5-8(10(18)19)6-17-11(20)12(14,15)16/h1-5H,6H2,(H,17,20)(H,18,19)/b8-5+
InChIKeyRNHXEEGBRSBZEI-VMPITWQZSA-N
XLogP2.49
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.66
LogP ≤ 52.49
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-(2-chlorophenyl)-2-[[(2,2,2-trifluoroacetyl)amino]methyl]prop-2-enoic acid?
The IUPAC name of (E)-3-(2-chlorophenyl)-2-[[(2,2,2-trifluoroacetyl)amino]methyl]prop-2-enoic acid (CID 87209751) is (E)-3-(2-chlorophenyl)-2-[[(2,2,2-trifluoroacetyl)amino]methyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-(2-chlorophenyl)-2-[[(2,2,2-trifluoroacetyl)amino]methyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-(2-chlorophenyl)-2-[[(2,2,2-trifluoroacetyl)amino]methyl]prop-2-enoic acid is O=C(O)/C(=C/c1ccccc1Cl)CNC(=O)C(F)(F)F.
What is the InChIKey of (E)-3-(2-chlorophenyl)-2-[[(2,2,2-trifluoroacetyl)amino]methyl]prop-2-enoic acid?
The InChIKey is RNHXEEGBRSBZEI-VMPITWQZSA-N. The full InChI is InChI=1S/C12H9ClF3NO3/c13-9-4-2-1-3-7(9)5-8(10(18)19)6-17-11(20)12(14,15)16/h1-5H,6H2,(H,17,20)(H,18,19)/b8-5+.
What are the key properties of (E)-3-(2-chlorophenyl)-2-[[(2,2,2-trifluoroacetyl)amino]methyl]prop-2-enoic acid?
(E)-3-(2-chlorophenyl)-2-[[(2,2,2-trifluoroacetyl)amino]methyl]prop-2-enoic acid has a molecular weight of 307.66 g/mol, XLogP of 2.49, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-chlorophenyl)-2-[[(2,2,2-trifluoroacetyl)amino]methyl]prop-2-enoic acid is sourced from PubChem (CID 87209751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).