4,4,5,5,5-pentafluoro-3-(1,1,2,2,2-pentafluoroethyl)-3-(trifluoromethyl)pentanoic acid

C8H3F13O2 — CID 13147761

IUPAC4,4,5,5,5-pentafluoro-3-(1,1,2,2,2-pentafluoroethyl)-3-(trifluoromethyl)pentanoic acid
SMILESO=C(O)CC(C(F)(F)F)(C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H3F13O2/c9-4(10,7(16,17)18)3(1-2(22)23,6(13,14)15)5(11,12)8(19,20)21/h1H2,(H,22,23)
InChIKeyOKKWHSZBNVJVNN-UHFFFAOYSA-N
MW378.08 g/mol
LogP4.41
Rot. Bonds4

About 4,4,5,5,5-pentafluoro-3-(1,1,2,2,2-pentafluoroethyl)-3-(trifluoromethyl)pentanoic acid

4,4,5,5,5-pentafluoro-3-(1,1,2,2,2-pentafluoroethyl)-3-(trifluoromethyl)pentanoic acid (PubChem CID 13147761) has the molecular formula C8H3F13O2 and a molecular weight of 378.08 g/mol. Its IUPAC name is 4,4,5,5,5-pentafluoro-3-(1,1,2,2,2-pentafluoroethyl)-3-(trifluoromethyl)pentanoic acid.

Molecular Properties

Compound Name4,4,5,5,5-pentafluoro-3-(1,1,2,2,2-pentafluoroethyl)-3-(trifluoromethyl)pentanoic acid
PubChem CID13147761
Molecular FormulaC8H3F13O2
Molecular Weight378.08 g/mol
Exact Mass377.99
IUPAC Name4,4,5,5,5-pentafluoro-3-(1,1,2,2,2-pentafluoroethyl)-3-(trifluoromethyl)pentanoic acid
SMILESO=C(O)CC(C(F)(F)F)(C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F
InChIInChI=1S/C8H3F13O2/c9-4(10,7(16,17)18)3(1-2(22)23,6(13,14)15)5(11,12)8(19,20)21/h1H2,(H,22,23)
InChIKeyOKKWHSZBNVJVNN-UHFFFAOYSA-N
XLogP4.41
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.08
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4,4,5,5,5-pentafluoro-3-(1,1,2,2,2-pentafluoroethyl)-3-(trifluoromethyl)pentanoic acid with MolForge

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Related Compounds

3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctanoic acid
CID 11783764
4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butanoic acid
CID 139080677
5-bromo-3,3,4,4,5,5-hexafluoropentanoic acid
CID 57367966
(2R)-2-amino-3,3-difluoropentanedioic acid
CID 21120526
3,3,4,5,5,5-hexafluoro-4-methylpentanoic acid
CID 170638924
3,3,4,4-tetrafluoro-4-hydroxybutanoic acid
CID 174998564
4-chloro-3,3,4,4-tetrafluorobutanoic acid
CID 15544179
3,3,4,4-tetrafluorobutanoic acid
CID 29005286
4,4,4-trifluoro-3-methoxy-3-methylbutanoic acid
CID 105441958
4,4,4-trifluoro-3-methyl-3-phosphonobutanoic acid
CID 87620822
3,4,4,5,5,6,6,7,7,7-decafluoroheptanoic acid
CID 163324510
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,22,22,23,23,24,24,25,25,25-pentacontafluoropentacosan-13-one
CID 158650223

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5,5-pentafluoro-3-(1,1,2,2,2-pentafluoroethyl)-3-(trifluoromethyl)pentanoic acid?
The IUPAC name of 4,4,5,5,5-pentafluoro-3-(1,1,2,2,2-pentafluoroethyl)-3-(trifluoromethyl)pentanoic acid (CID 13147761) is 4,4,5,5,5-pentafluoro-3-(1,1,2,2,2-pentafluoroethyl)-3-(trifluoromethyl)pentanoic acid.
What is the SMILES notation for 4,4,5,5,5-pentafluoro-3-(1,1,2,2,2-pentafluoroethyl)-3-(trifluoromethyl)pentanoic acid?
The canonical SMILES for 4,4,5,5,5-pentafluoro-3-(1,1,2,2,2-pentafluoroethyl)-3-(trifluoromethyl)pentanoic acid is O=C(O)CC(C(F)(F)F)(C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)F.
What is the InChIKey of 4,4,5,5,5-pentafluoro-3-(1,1,2,2,2-pentafluoroethyl)-3-(trifluoromethyl)pentanoic acid?
The InChIKey is OKKWHSZBNVJVNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3F13O2/c9-4(10,7(16,17)18)3(1-2(22)23,6(13,14)15)5(11,12)8(19,20)21/h1H2,(H,22,23).
What are the key properties of 4,4,5,5,5-pentafluoro-3-(1,1,2,2,2-pentafluoroethyl)-3-(trifluoromethyl)pentanoic acid?
4,4,5,5,5-pentafluoro-3-(1,1,2,2,2-pentafluoroethyl)-3-(trifluoromethyl)pentanoic acid has a molecular weight of 378.08 g/mol, XLogP of 4.41, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5,5-pentafluoro-3-(1,1,2,2,2-pentafluoroethyl)-3-(trifluoromethyl)pentanoic acid is sourced from PubChem (CID 13147761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).