amino 2-(trifluoromethyl)prop-2-enoate

C4H4F3NO2 — CID 149232717

IUPACamino 2-(trifluoromethyl)prop-2-enoate
SMILESC=C(C(=O)ON)C(F)(F)F
InChIInChI=1S/C4H4F3NO2/c1-2(3(9)10-8)4(5,6)7/h1,8H2
InChIKeyXKPOXZFPULHSKR-UHFFFAOYSA-N
MW155.07 g/mol
LogP0.52
Rot. Bonds1

About amino 2-(trifluoromethyl)prop-2-enoate

amino 2-(trifluoromethyl)prop-2-enoate (PubChem CID 149232717) has the molecular formula C4H4F3NO2 and a molecular weight of 155.07 g/mol. Its IUPAC name is amino 2-(trifluoromethyl)prop-2-enoate.

Molecular Properties

Compound Nameamino 2-(trifluoromethyl)prop-2-enoate
PubChem CID149232717
Molecular FormulaC4H4F3NO2
Molecular Weight155.07 g/mol
Exact Mass155.02
IUPAC Nameamino 2-(trifluoromethyl)prop-2-enoate
SMILESC=C(C(=O)ON)C(F)(F)F
InChIInChI=1S/C4H4F3NO2/c1-2(3(9)10-8)4(5,6)7/h1,8H2
InChIKeyXKPOXZFPULHSKR-UHFFFAOYSA-N
XLogP0.52
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.07
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of amino 2-(trifluoromethyl)prop-2-enoate?
The IUPAC name of amino 2-(trifluoromethyl)prop-2-enoate (CID 149232717) is amino 2-(trifluoromethyl)prop-2-enoate.
What is the SMILES notation for amino 2-(trifluoromethyl)prop-2-enoate?
The canonical SMILES for amino 2-(trifluoromethyl)prop-2-enoate is C=C(C(=O)ON)C(F)(F)F.
What is the InChIKey of amino 2-(trifluoromethyl)prop-2-enoate?
The InChIKey is XKPOXZFPULHSKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H4F3NO2/c1-2(3(9)10-8)4(5,6)7/h1,8H2.
What are the key properties of amino 2-(trifluoromethyl)prop-2-enoate?
amino 2-(trifluoromethyl)prop-2-enoate has a molecular weight of 155.07 g/mol, XLogP of 0.52, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for amino 2-(trifluoromethyl)prop-2-enoate is sourced from PubChem (CID 149232717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).