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

C7H6F6O2 — CID 18790385

IUPAC3,3,4,4,5,5-hexafluoro-2-methylidenehexanoic acid
SMILESC=C(C(=O)O)C(F)(F)C(F)(F)C(C)(F)F
InChIInChI=1S/C7H6F6O2/c1-3(4(14)15)6(10,11)7(12,13)5(2,8)9/h1H2,2H3,(H,14,15)
InChIKeyONWSCDUELGARSI-UHFFFAOYSA-N
MW236.11 g/mol
LogP2.55
Rot. Bonds4

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

3,3,4,4,5,5-hexafluoro-2-methylidenehexanoic acid (PubChem CID 18790385) has the molecular formula C7H6F6O2 and a molecular weight of 236.11 g/mol. Its IUPAC name is 3,3,4,4,5,5-hexafluoro-2-methylidenehexanoic acid.

Molecular Properties

Compound Name3,3,4,4,5,5-hexafluoro-2-methylidenehexanoic acid
PubChem CID18790385
Molecular FormulaC7H6F6O2
Molecular Weight236.11 g/mol
Exact Mass236.03
IUPAC Name3,3,4,4,5,5-hexafluoro-2-methylidenehexanoic acid
SMILESC=C(C(=O)O)C(F)(F)C(F)(F)C(C)(F)F
InChIInChI=1S/C7H6F6O2/c1-3(4(14)15)6(10,11)7(12,13)5(2,8)9/h1H2,2H3,(H,14,15)
InChIKeyONWSCDUELGARSI-UHFFFAOYSA-N
XLogP2.55
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.11
LogP ≤ 52.55
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 3,3,4,4,5,5-hexafluoro-2-methylidenehexanoic acid?
The IUPAC name of 3,3,4,4,5,5-hexafluoro-2-methylidenehexanoic acid (CID 18790385) is 3,3,4,4,5,5-hexafluoro-2-methylidenehexanoic acid.
What is the SMILES notation for 3,3,4,4,5,5-hexafluoro-2-methylidenehexanoic acid?
The canonical SMILES for 3,3,4,4,5,5-hexafluoro-2-methylidenehexanoic acid is C=C(C(=O)O)C(F)(F)C(F)(F)C(C)(F)F.
What is the InChIKey of 3,3,4,4,5,5-hexafluoro-2-methylidenehexanoic acid?
The InChIKey is ONWSCDUELGARSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6F6O2/c1-3(4(14)15)6(10,11)7(12,13)5(2,8)9/h1H2,2H3,(H,14,15).
What are the key properties of 3,3,4,4,5,5-hexafluoro-2-methylidenehexanoic acid?
3,3,4,4,5,5-hexafluoro-2-methylidenehexanoic acid has a molecular weight of 236.11 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4,5,5-hexafluoro-2-methylidenehexanoic acid is sourced from PubChem (CID 18790385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).