3,3,4,4-tetrafluoro-2-methylidenepentanoic acid

C6H6F4O2 — CID 18790389

IUPAC3,3,4,4-tetrafluoro-2-methylidenepentanoic acid
SMILESC=C(C(=O)O)C(F)(F)C(C)(F)F
InChIInChI=1S/C6H6F4O2/c1-3(4(11)12)6(9,10)5(2,7)8/h1H2,2H3,(H,11,12)
InChIKeyTWHFDONLQZDDOE-UHFFFAOYSA-N
MW186.10 g/mol
LogP1.92
Rot. Bonds3

About 3,3,4,4-tetrafluoro-2-methylidenepentanoic acid

3,3,4,4-tetrafluoro-2-methylidenepentanoic acid (PubChem CID 18790389) has the molecular formula C6H6F4O2 and a molecular weight of 186.10 g/mol. Its IUPAC name is 3,3,4,4-tetrafluoro-2-methylidenepentanoic acid.

Molecular Properties

Compound Name3,3,4,4-tetrafluoro-2-methylidenepentanoic acid
PubChem CID18790389
Molecular FormulaC6H6F4O2
Molecular Weight186.10 g/mol
Exact Mass186.03
IUPAC Name3,3,4,4-tetrafluoro-2-methylidenepentanoic acid
SMILESC=C(C(=O)O)C(F)(F)C(C)(F)F
InChIInChI=1S/C6H6F4O2/c1-3(4(11)12)6(9,10)5(2,7)8/h1H2,2H3,(H,11,12)
InChIKeyTWHFDONLQZDDOE-UHFFFAOYSA-N
XLogP1.92
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.10
LogP ≤ 51.92
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-tetrafluoro-2-methylidenepentanoic acid?
The IUPAC name of 3,3,4,4-tetrafluoro-2-methylidenepentanoic acid (CID 18790389) is 3,3,4,4-tetrafluoro-2-methylidenepentanoic acid.
What is the SMILES notation for 3,3,4,4-tetrafluoro-2-methylidenepentanoic acid?
The canonical SMILES for 3,3,4,4-tetrafluoro-2-methylidenepentanoic acid is C=C(C(=O)O)C(F)(F)C(C)(F)F.
What is the InChIKey of 3,3,4,4-tetrafluoro-2-methylidenepentanoic acid?
The InChIKey is TWHFDONLQZDDOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F4O2/c1-3(4(11)12)6(9,10)5(2,7)8/h1H2,2H3,(H,11,12).
What are the key properties of 3,3,4,4-tetrafluoro-2-methylidenepentanoic acid?
3,3,4,4-tetrafluoro-2-methylidenepentanoic acid has a molecular weight of 186.10 g/mol, XLogP of 1.92, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,4,4-tetrafluoro-2-methylidenepentanoic acid is sourced from PubChem (CID 18790389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).