4,5,5,6,6,6-hexafluoro-4-(trifluoromethyl)hex-2-enoic acid

C7H3F9O2 — CID 2775054

IUPAC4,5,5,6,6,6-hexafluoro-4-(trifluoromethyl)hex-2-enoic acid
SMILESO=C(O)C=CC(F)(C(F)(F)F)C(F)(F)C(F)(F)F
InChIInChI=1S/C7H3F9O2/c8-4(6(11,12)13,2-1-3(17)18)5(9,10)7(14,15)16/h1-2H,(H,17,18)
InChIKeyAYHWXFOMIRCWPY-UHFFFAOYSA-N
MW290.08 g/mol
LogP3.10
Rot. Bonds3

About 4,5,5,6,6,6-hexafluoro-4-(trifluoromethyl)hex-2-enoic acid

4,5,5,6,6,6-hexafluoro-4-(trifluoromethyl)hex-2-enoic acid (PubChem CID 2775054) has the molecular formula C7H3F9O2 and a molecular weight of 290.08 g/mol. Its IUPAC name is 4,5,5,6,6,6-hexafluoro-4-(trifluoromethyl)hex-2-enoic acid.

Molecular Properties

Compound Name4,5,5,6,6,6-hexafluoro-4-(trifluoromethyl)hex-2-enoic acid
PubChem CID2775054
Molecular FormulaC7H3F9O2
Molecular Weight290.08 g/mol
Exact Mass290.00
IUPAC Name4,5,5,6,6,6-hexafluoro-4-(trifluoromethyl)hex-2-enoic acid
SMILESO=C(O)C=CC(F)(C(F)(F)F)C(F)(F)C(F)(F)F
InChIInChI=1S/C7H3F9O2/c8-4(6(11,12)13,2-1-3(17)18)5(9,10)7(14,15)16/h1-2H,(H,17,18)
InChIKeyAYHWXFOMIRCWPY-UHFFFAOYSA-N
XLogP3.10
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.08
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4,5,5,6,6,6-hexafluoro-4-(trifluoromethyl)hex-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4,5,5,6,6,6-hexafluoro-4-(trifluoromethyl)hex-2-enoic acid?
The IUPAC name of 4,5,5,6,6,6-hexafluoro-4-(trifluoromethyl)hex-2-enoic acid (CID 2775054) is 4,5,5,6,6,6-hexafluoro-4-(trifluoromethyl)hex-2-enoic acid.
What is the SMILES notation for 4,5,5,6,6,6-hexafluoro-4-(trifluoromethyl)hex-2-enoic acid?
The canonical SMILES for 4,5,5,6,6,6-hexafluoro-4-(trifluoromethyl)hex-2-enoic acid is O=C(O)C=CC(F)(C(F)(F)F)C(F)(F)C(F)(F)F.
What is the InChIKey of 4,5,5,6,6,6-hexafluoro-4-(trifluoromethyl)hex-2-enoic acid?
The InChIKey is AYHWXFOMIRCWPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3F9O2/c8-4(6(11,12)13,2-1-3(17)18)5(9,10)7(14,15)16/h1-2H,(H,17,18).
What are the key properties of 4,5,5,6,6,6-hexafluoro-4-(trifluoromethyl)hex-2-enoic acid?
4,5,5,6,6,6-hexafluoro-4-(trifluoromethyl)hex-2-enoic acid has a molecular weight of 290.08 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,5,6,6,6-hexafluoro-4-(trifluoromethyl)hex-2-enoic acid is sourced from PubChem (CID 2775054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).