3,3,4,4,5-pentafluoro-2-methylidenehexanoic acid

C7H7F5O2 — CID 23179089

IUPAC3,3,4,4,5-pentafluoro-2-methylidenehexanoic acid
SMILESC=C(C(=O)O)C(F)(F)C(F)(F)C(C)F
InChIInChI=1S/C7H7F5O2/c1-3(5(13)14)6(9,10)7(11,12)4(2)8/h4H,1H2,2H3,(H,13,14)
InChIKeyRCFIFYSJSYRCNL-UHFFFAOYSA-N
MW218.12 g/mol
LogP2.26
Rot. Bonds4

About 3,3,4,4,5-pentafluoro-2-methylidenehexanoic acid

3,3,4,4,5-pentafluoro-2-methylidenehexanoic acid (PubChem CID 23179089) has the molecular formula C7H7F5O2 and a molecular weight of 218.12 g/mol. Its IUPAC name is 3,3,4,4,5-pentafluoro-2-methylidenehexanoic acid.

Molecular Properties

Compound Name3,3,4,4,5-pentafluoro-2-methylidenehexanoic acid
PubChem CID23179089
Molecular FormulaC7H7F5O2
Molecular Weight218.12 g/mol
Exact Mass218.04
IUPAC Name3,3,4,4,5-pentafluoro-2-methylidenehexanoic acid
SMILESC=C(C(=O)O)C(F)(F)C(F)(F)C(C)F
InChIInChI=1S/C7H7F5O2/c1-3(5(13)14)6(9,10)7(11,12)4(2)8/h4H,1H2,2H3,(H,13,14)
InChIKeyRCFIFYSJSYRCNL-UHFFFAOYSA-N
XLogP2.26
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.12
LogP ≤ 52.26
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'}

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Frequently Asked Questions

What is the IUPAC name of 3,3,4,4,5-pentafluoro-2-methylidenehexanoic acid?
The IUPAC name of 3,3,4,4,5-pentafluoro-2-methylidenehexanoic acid (CID 23179089) is 3,3,4,4,5-pentafluoro-2-methylidenehexanoic acid.
What is the SMILES notation for 3,3,4,4,5-pentafluoro-2-methylidenehexanoic acid?
The canonical SMILES for 3,3,4,4,5-pentafluoro-2-methylidenehexanoic acid is C=C(C(=O)O)C(F)(F)C(F)(F)C(C)F.
What is the InChIKey of 3,3,4,4,5-pentafluoro-2-methylidenehexanoic acid?
The InChIKey is RCFIFYSJSYRCNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F5O2/c1-3(5(13)14)6(9,10)7(11,12)4(2)8/h4H,1H2,2H3,(H,13,14).
What are the key properties of 3,3,4,4,5-pentafluoro-2-methylidenehexanoic acid?
3,3,4,4,5-pentafluoro-2-methylidenehexanoic acid has a molecular weight of 218.12 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4,5-pentafluoro-2-methylidenehexanoic acid is sourced from PubChem (CID 23179089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).