3,4,5,5,6,6,6-heptafluoro-2,4-bis(trifluoromethyl)hex-2-enoic acid

C8HF13O2 — CID 173101382

IUPAC3,4,5,5,6,6,6-heptafluoro-2,4-bis(trifluoromethyl)hex-2-enoic acid
SMILESO=C(O)C(=C(F)C(F)(C(F)(F)F)C(F)(F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C8HF13O2/c9-2(1(3(22)23)5(11,12)13)4(10,7(16,17)18)6(14,15)8(19,20)21/h(H,22,23)
InChIKeyHLCMFHPQUOQCJE-UHFFFAOYSA-N
MW376.07 g/mol
LogP4.33
Rot. Bonds3

About 3,4,5,5,6,6,6-heptafluoro-2,4-bis(trifluoromethyl)hex-2-enoic acid

3,4,5,5,6,6,6-heptafluoro-2,4-bis(trifluoromethyl)hex-2-enoic acid (PubChem CID 173101382) has the molecular formula C8HF13O2 and a molecular weight of 376.07 g/mol. Its IUPAC name is 3,4,5,5,6,6,6-heptafluoro-2,4-bis(trifluoromethyl)hex-2-enoic acid.

Molecular Properties

Compound Name3,4,5,5,6,6,6-heptafluoro-2,4-bis(trifluoromethyl)hex-2-enoic acid
PubChem CID173101382
Molecular FormulaC8HF13O2
Molecular Weight376.07 g/mol
Exact Mass375.98
IUPAC Name3,4,5,5,6,6,6-heptafluoro-2,4-bis(trifluoromethyl)hex-2-enoic acid
SMILESO=C(O)C(=C(F)C(F)(C(F)(F)F)C(F)(F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C8HF13O2/c9-2(1(3(22)23)5(11,12)13)4(10,7(16,17)18)6(14,15)8(19,20)21/h(H,22,23)
InChIKeyHLCMFHPQUOQCJE-UHFFFAOYSA-N
XLogP4.33
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.07
LogP ≤ 54.33
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 3,4,5,5,6,6,6-heptafluoro-2,4-bis(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

Related Compounds

3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,13-docosafluoro-2-(trifluoromethyl)tridec-2-enoic acid
CID 172777166
1,1,1,2,3,4,5,5,6,6,6-undecafluoro-4-(trifluoromethyl)hex-2-ene
CID 71362192
4-[difluoro(hydroxy)methyl]-3,5,5,5-tetrafluoro-2,4-bis(trifluoromethyl)pent-2-enoic acid
CID 160557133
3,4,4,5,5-pentafluoro-5-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodecanoyloxy)-2-(trifluoromethyl)pent-2-enoic acid
CID 173079880
(2E,4E)-2,3,4,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,16-heptacosafluorohexadeca-2,4-dienoic acid
CID 163324826
(2E,4E)-2,3,4,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundeca-2,4-dienoic acid
CID 163324832
3,4,4,5,5,6,6,7,7,8,8,13,13,13-tetradecafluoro-2-(trifluoromethyl)tridec-2-enoic acid
CID 173018130
2,3,3,4,4,4-hexafluorobutane-1,1,1,2-tetracarboxylic acid;1,1,2,3,3,4,4,4-octafluorobut-1-ene
CID 175365907
2-oxo-4-(trifluoromethyl)pent-4-enoic acid
CID 139596705
2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)-2-(1,1,2,2,3,3,4,4,5,5,5-undecafluoropentyl)propanedioic acid
CID 169091833
2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,20-octatriacontafluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,18-heptatriacontafluorooctadecyl)icosanoic acid
CID 139774776
2-chloro-2,3,3,4,4,5,5,5-octafluoropentanoic acid
CID 165364661

Frequently Asked Questions

What is the IUPAC name of 3,4,5,5,6,6,6-heptafluoro-2,4-bis(trifluoromethyl)hex-2-enoic acid?
The IUPAC name of 3,4,5,5,6,6,6-heptafluoro-2,4-bis(trifluoromethyl)hex-2-enoic acid (CID 173101382) is 3,4,5,5,6,6,6-heptafluoro-2,4-bis(trifluoromethyl)hex-2-enoic acid.
What is the SMILES notation for 3,4,5,5,6,6,6-heptafluoro-2,4-bis(trifluoromethyl)hex-2-enoic acid?
The canonical SMILES for 3,4,5,5,6,6,6-heptafluoro-2,4-bis(trifluoromethyl)hex-2-enoic acid is O=C(O)C(=C(F)C(F)(C(F)(F)F)C(F)(F)C(F)(F)F)C(F)(F)F.
What is the InChIKey of 3,4,5,5,6,6,6-heptafluoro-2,4-bis(trifluoromethyl)hex-2-enoic acid?
The InChIKey is HLCMFHPQUOQCJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8HF13O2/c9-2(1(3(22)23)5(11,12)13)4(10,7(16,17)18)6(14,15)8(19,20)21/h(H,22,23).
What are the key properties of 3,4,5,5,6,6,6-heptafluoro-2,4-bis(trifluoromethyl)hex-2-enoic acid?
3,4,5,5,6,6,6-heptafluoro-2,4-bis(trifluoromethyl)hex-2-enoic acid has a molecular weight of 376.07 g/mol, XLogP of 4.33, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5,5,6,6,6-heptafluoro-2,4-bis(trifluoromethyl)hex-2-enoic acid is sourced from PubChem (CID 173101382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).