azanium 2-(trifluoromethyl)prop-2-enoate

C4H6F3NO2 — CID 162688598

IUPACazanium 2-(trifluoromethyl)prop-2-enoate
SMILESC=C(C(=O)[O-])C(F)(F)F.[NH4+]
InChIInChI=1S/C4H3F3O2.H3N/c1-2(3(8)9)4(5,6)7;/h1H2,(H,8,9);1H3
InChIKeyXWIINXRWNNQNHN-UHFFFAOYSA-N
MW157.09 g/mol
LogP0.23
Rot. Bonds1

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

azanium 2-(trifluoromethyl)prop-2-enoate (PubChem CID 162688598) has the molecular formula C4H6F3NO2 and a molecular weight of 157.09 g/mol. Its IUPAC name is azanium 2-(trifluoromethyl)prop-2-enoate.

Molecular Properties

Compound Nameazanium 2-(trifluoromethyl)prop-2-enoate
PubChem CID162688598
Molecular FormulaC4H6F3NO2
Molecular Weight157.09 g/mol
Exact Mass157.04
IUPAC Nameazanium 2-(trifluoromethyl)prop-2-enoate
SMILESC=C(C(=O)[O-])C(F)(F)F.[NH4+]
InChIInChI=1S/C4H3F3O2.H3N/c1-2(3(8)9)4(5,6)7;/h1H2,(H,8,9);1H3
InChIKeyXWIINXRWNNQNHN-UHFFFAOYSA-N
XLogP0.23
TPSA76.63 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.09
LogP ≤ 50.23
H-Bond Donors ≤ 51
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 azanium 2-(trifluoromethyl)prop-2-enoate?
The IUPAC name of azanium 2-(trifluoromethyl)prop-2-enoate (CID 162688598) is azanium 2-(trifluoromethyl)prop-2-enoate.
What is the SMILES notation for azanium 2-(trifluoromethyl)prop-2-enoate?
The canonical SMILES for azanium 2-(trifluoromethyl)prop-2-enoate is C=C(C(=O)[O-])C(F)(F)F.[NH4+].
What is the InChIKey of azanium 2-(trifluoromethyl)prop-2-enoate?
The InChIKey is XWIINXRWNNQNHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H3F3O2.H3N/c1-2(3(8)9)4(5,6)7;/h1H2,(H,8,9);1H3.
What are the key properties of azanium 2-(trifluoromethyl)prop-2-enoate?
azanium 2-(trifluoromethyl)prop-2-enoate has a molecular weight of 157.09 g/mol, XLogP of 0.23, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for azanium 2-(trifluoromethyl)prop-2-enoate is sourced from PubChem (CID 162688598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).