2,2,2-trifluoroethyl (Z)-3-amino-3-phenylprop-2-enoate

C11H10F3NO2 — CID 102048731

IUPAC2,2,2-trifluoroethyl (Z)-3-amino-3-phenylprop-2-enoate
SMILESN/C(=C\C(=O)OCC(F)(F)F)c1ccccc1
InChIInChI=1S/C11H10F3NO2/c12-11(13,14)7-17-10(16)6-9(15)8-4-2-1-3-5-8/h1-6H,7,15H2/b9-6-
InChIKeyVZKKKIDWROXTEG-TWGQIWQCSA-N
MW245.20 g/mol
LogP2.09
Rot. Bonds3

About 2,2,2-trifluoroethyl (Z)-3-amino-3-phenylprop-2-enoate

2,2,2-trifluoroethyl (Z)-3-amino-3-phenylprop-2-enoate (PubChem CID 102048731) has the molecular formula C11H10F3NO2 and a molecular weight of 245.20 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl (Z)-3-amino-3-phenylprop-2-enoate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl (Z)-3-amino-3-phenylprop-2-enoate
PubChem CID102048731
Molecular FormulaC11H10F3NO2
Molecular Weight245.20 g/mol
Exact Mass245.07
IUPAC Name2,2,2-trifluoroethyl (Z)-3-amino-3-phenylprop-2-enoate
SMILESN/C(=C\C(=O)OCC(F)(F)F)c1ccccc1
InChIInChI=1S/C11H10F3NO2/c12-11(13,14)7-17-10(16)6-9(15)8-4-2-1-3-5-8/h1-6H,7,15H2/b9-6-
InChIKeyVZKKKIDWROXTEG-TWGQIWQCSA-N
XLogP2.09
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.20
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2,2,2-trifluoroethyl (Z)-3-amino-3-phenylprop-2-enoate?
The IUPAC name of 2,2,2-trifluoroethyl (Z)-3-amino-3-phenylprop-2-enoate (CID 102048731) is 2,2,2-trifluoroethyl (Z)-3-amino-3-phenylprop-2-enoate.
What is the SMILES notation for 2,2,2-trifluoroethyl (Z)-3-amino-3-phenylprop-2-enoate?
The canonical SMILES for 2,2,2-trifluoroethyl (Z)-3-amino-3-phenylprop-2-enoate is N/C(=C\C(=O)OCC(F)(F)F)c1ccccc1.
What is the InChIKey of 2,2,2-trifluoroethyl (Z)-3-amino-3-phenylprop-2-enoate?
The InChIKey is VZKKKIDWROXTEG-TWGQIWQCSA-N. The full InChI is InChI=1S/C11H10F3NO2/c12-11(13,14)7-17-10(16)6-9(15)8-4-2-1-3-5-8/h1-6H,7,15H2/b9-6-.
What are the key properties of 2,2,2-trifluoroethyl (Z)-3-amino-3-phenylprop-2-enoate?
2,2,2-trifluoroethyl (Z)-3-amino-3-phenylprop-2-enoate has a molecular weight of 245.20 g/mol, XLogP of 2.09, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl (Z)-3-amino-3-phenylprop-2-enoate is sourced from PubChem (CID 102048731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).