2-cyano-5,5,5-trifluoropent-2-enoic acid

C6H4F3NO2 — CID 91416779

IUPAC2-cyano-5,5,5-trifluoropent-2-enoic acid
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)
InChIKeyWONGANLRPXCJCT-UHFFFAOYSA-N
MW179.10 g/mol
LogP1.47
Rot. Bonds2

About 2-cyano-5,5,5-trifluoropent-2-enoic acid

2-cyano-5,5,5-trifluoropent-2-enoic acid (PubChem CID 91416779) has the molecular formula C6H4F3NO2 and a molecular weight of 179.10 g/mol. Its IUPAC name is 2-cyano-5,5,5-trifluoropent-2-enoic acid.

Molecular Properties

Compound Name2-cyano-5,5,5-trifluoropent-2-enoic acid
PubChem CID91416779
Molecular FormulaC6H4F3NO2
Molecular Weight179.10 g/mol
Exact Mass179.02
IUPAC Name2-cyano-5,5,5-trifluoropent-2-enoic acid
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)
InChIKeyWONGANLRPXCJCT-UHFFFAOYSA-N
XLogP1.47
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.10
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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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Frequently Asked Questions

What is the IUPAC name of 2-cyano-5,5,5-trifluoropent-2-enoic acid?
The IUPAC name of 2-cyano-5,5,5-trifluoropent-2-enoic acid (CID 91416779) is 2-cyano-5,5,5-trifluoropent-2-enoic acid.
What is the SMILES notation for 2-cyano-5,5,5-trifluoropent-2-enoic acid?
The canonical SMILES for 2-cyano-5,5,5-trifluoropent-2-enoic acid is N#CC(=CCC(F)(F)F)C(=O)O.
What is the InChIKey of 2-cyano-5,5,5-trifluoropent-2-enoic acid?
The InChIKey is WONGANLRPXCJCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4F3NO2/c7-6(8,9)2-1-4(3-10)5(11)12/h1H,2H2,(H,11,12).
What are the key properties of 2-cyano-5,5,5-trifluoropent-2-enoic acid?
2-cyano-5,5,5-trifluoropent-2-enoic acid has a molecular weight of 179.10 g/mol, XLogP of 1.47, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-5,5,5-trifluoropent-2-enoic acid is sourced from PubChem (CID 91416779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).