sodium 2-(trifluoromethyl)prop-2-enoate

C4H2F3NaO2 — CID 23665415

IUPACsodium 2-(trifluoromethyl)prop-2-enoate
SMILESC=C(C(=O)[O-])C(F)(F)F.[Na+]
InChIInChI=1S/C4H3F3O2.Na/c1-2(3(8)9)4(5,6)7;/h1H2,(H,8,9);/q;+1/p-1
InChIKeyJMCHTNMEMXBVGP-UHFFFAOYSA-M
MW162.04 g/mol
LogP-3.14
Rot. Bonds1

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

sodium 2-(trifluoromethyl)prop-2-enoate (PubChem CID 23665415) has the molecular formula C4H2F3NaO2 and a molecular weight of 162.04 g/mol. Its IUPAC name is sodium 2-(trifluoromethyl)prop-2-enoate.

Molecular Properties

Compound Namesodium 2-(trifluoromethyl)prop-2-enoate
PubChem CID23665415
Molecular FormulaC4H2F3NaO2
Molecular Weight162.04 g/mol
Exact Mass161.99
IUPAC Namesodium 2-(trifluoromethyl)prop-2-enoate
SMILESC=C(C(=O)[O-])C(F)(F)F.[Na+]
InChIInChI=1S/C4H3F3O2.Na/c1-2(3(8)9)4(5,6)7;/h1H2,(H,8,9);/q;+1/p-1
InChIKeyJMCHTNMEMXBVGP-UHFFFAOYSA-M
XLogP-3.14
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.04
LogP ≤ 5-3.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(Trifluoromethyl)prop-2-enoate
CID 7023093
Fluoro 3,3-difluoro-2-methylprop-2-enoate
CID 22600964
Lithium;2-(trifluoromethyl)prop-2-enoate
CID 88326849
Potassium 2-(trifluoromethyl)prop-2-enoate
CID 88657790
sulfanyl (Z)-3-fluoro-2-(trifluoromethyl)prop-2-enoate
CID 130234951
Cesium 2-(trifluoromethyl)prop-2-enoate
CID 140236478
Fluoro 2-(trifluoromethyl)prop-2-enoate
CID 143067074
Iodo 2-(trifluoromethyl)prop-2-enoate
CID 146437740
Azanium 2-(trifluoromethyl)prop-2-enoate
CID 162688598
2-(Trifluoromethyl)prop-2-enoyl sulfite
CID 174530127
Sodium;hydride;2-(trifluoromethyl)prop-2-enoic acid
CID 174753515
Bromo 2-(trifluoromethyl)prop-2-enoate
CID 174854628

Frequently Asked Questions

What is the IUPAC name of sodium 2-(trifluoromethyl)prop-2-enoate?
The IUPAC name of sodium 2-(trifluoromethyl)prop-2-enoate (CID 23665415) is sodium 2-(trifluoromethyl)prop-2-enoate.
What is the SMILES notation for sodium 2-(trifluoromethyl)prop-2-enoate?
The canonical SMILES for sodium 2-(trifluoromethyl)prop-2-enoate is C=C(C(=O)[O-])C(F)(F)F.[Na+].
What is the InChIKey of sodium 2-(trifluoromethyl)prop-2-enoate?
The InChIKey is JMCHTNMEMXBVGP-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H3F3O2.Na/c1-2(3(8)9)4(5,6)7;/h1H2,(H,8,9);/q;+1/p-1.
What are the key properties of sodium 2-(trifluoromethyl)prop-2-enoate?
sodium 2-(trifluoromethyl)prop-2-enoate has a molecular weight of 162.04 g/mol, XLogP of -3.14, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 2-(trifluoromethyl)prop-2-enoate is sourced from PubChem (CID 23665415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).