2-cyano-5,5,5-trifluoropent-2-enoate

C6H3F3NO2- — CID 154048908

IUPAC2-cyano-5,5,5-trifluoropent-2-enoate
SMILESN#CC(=CCC(F)(F)F)C(=O)[O-]
InChIInChI=1S/C6H4F3NO2/c7-6(8,9)2-1-4(3-10)5(11)12/h1H,2H2,(H,11,12)/p-1
InChIKeyWONGANLRPXCJCT-UHFFFAOYSA-M
MW178.09 g/mol
LogP0.14
Rot. Bonds2

About 2-cyano-5,5,5-trifluoropent-2-enoate

2-cyano-5,5,5-trifluoropent-2-enoate (PubChem CID 154048908) has the molecular formula C6H3F3NO2- and a molecular weight of 178.09 g/mol. Its IUPAC name is 2-cyano-5,5,5-trifluoropent-2-enoate.

Molecular Properties

Compound Name2-cyano-5,5,5-trifluoropent-2-enoate
PubChem CID154048908
Molecular FormulaC6H3F3NO2-
Molecular Weight178.09 g/mol
Exact Mass178.01
IUPAC Name2-cyano-5,5,5-trifluoropent-2-enoate
SMILESN#CC(=CCC(F)(F)F)C(=O)[O-]
InChIInChI=1S/C6H4F3NO2/c7-6(8,9)2-1-4(3-10)5(11)12/h1H,2H2,(H,11,12)/p-1
InChIKeyWONGANLRPXCJCT-UHFFFAOYSA-M
XLogP0.14
TPSA63.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.09
LogP ≤ 50.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-cyano-5,5,5-trifluoropent-2-enoic acid
CID 91416779
5,5,5-trifluoro-2-(trifluoromethyl)pent-2-enoate
CID 53445127
2-(3,3,3-trifluoropropylidene)butanedioic acid
CID 54284586
2-cyanoprop-2-enoate;prop-2-enal
CID 19379505
CID 139264803
CID 139264803
2-cyanopent-2-enoic acid
CID 53421663
samarium;bis(2,2,2-trifluoroacetate)
CID 22462012
potassium (2E)-2-cyano-2-hydroxyiminoacetate
CID 126696371
tripotassium;cyanoformate;diacetate
CID 173338497
dipotassium;2,2,3,3,4,4,5,5-octafluorohexanedioate
CID 71669306
(E)-2-acetylpent-2-enenitrile;ethane
CID 145095294
5,5,6,6,6-pentafluorohex-2-enoate
CID 53429838

Frequently Asked Questions

What is the IUPAC name of 2-cyano-5,5,5-trifluoropent-2-enoate?
The IUPAC name of 2-cyano-5,5,5-trifluoropent-2-enoate (CID 154048908) is 2-cyano-5,5,5-trifluoropent-2-enoate.
What is the SMILES notation for 2-cyano-5,5,5-trifluoropent-2-enoate?
The canonical SMILES for 2-cyano-5,5,5-trifluoropent-2-enoate is N#CC(=CCC(F)(F)F)C(=O)[O-].
What is the InChIKey of 2-cyano-5,5,5-trifluoropent-2-enoate?
The InChIKey is WONGANLRPXCJCT-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H4F3NO2/c7-6(8,9)2-1-4(3-10)5(11)12/h1H,2H2,(H,11,12)/p-1.
What are the key properties of 2-cyano-5,5,5-trifluoropent-2-enoate?
2-cyano-5,5,5-trifluoropent-2-enoate has a molecular weight of 178.09 g/mol, XLogP of 0.14, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-5,5,5-trifluoropent-2-enoate is sourced from PubChem (CID 154048908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).