2,2,3,3,4,4,4-heptafluoro(1,2,3,4-13C4)butanoic acid

C4HF7O2 — CID 165363577

IUPAC2,2,3,3,4,4,4-heptafluoro(1,2,3,4-13C4)butanoic acid
SMILESO=[13C](O)[13C](F)(F)[13C](F)(F)[13C](F)(F)F
InChIInChI=1S/C4HF7O2/c5-2(6,1(12)13)3(7,8)4(9,10)11/h(H,12,13)/i1+1,2+1,3+1,4+1
InChIKeyYPJUNDFVDDCYIH-JCDJMFQYSA-N
MW218.01 g/mol
LogP1.90
Rot. Bonds2

About 2,2,3,3,4,4,4-heptafluoro(1,2,3,4-13C4)butanoic acid

2,2,3,3,4,4,4-heptafluoro(1,2,3,4-13C4)butanoic acid (PubChem CID 165363577) has the molecular formula C4HF7O2 and a molecular weight of 218.01 g/mol. Its IUPAC name is 2,2,3,3,4,4,4-heptafluoro(1,2,3,4-13C4)butanoic acid.

Molecular Properties

Compound Name2,2,3,3,4,4,4-heptafluoro(1,2,3,4-13C4)butanoic acid
PubChem CID165363577
Molecular FormulaC4HF7O2
Molecular Weight218.01 g/mol
Exact Mass218.00
IUPAC Name2,2,3,3,4,4,4-heptafluoro(1,2,3,4-13C4)butanoic acid
SMILESO=[13C](O)[13C](F)(F)[13C](F)(F)[13C](F)(F)F
InChIInChI=1S/C4HF7O2/c5-2(6,1(12)13)3(7,8)4(9,10)11/h(H,12,13)/i1+1,2+1,3+1,4+1
InChIKeyYPJUNDFVDDCYIH-JCDJMFQYSA-N
XLogP1.90
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.01
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4,4-heptafluoro(1,2,3,4-13C4)butanoic acid?
The IUPAC name of 2,2,3,3,4,4,4-heptafluoro(1,2,3,4-13C4)butanoic acid (CID 165363577) is 2,2,3,3,4,4,4-heptafluoro(1,2,3,4-13C4)butanoic acid.
What is the SMILES notation for 2,2,3,3,4,4,4-heptafluoro(1,2,3,4-13C4)butanoic acid?
The canonical SMILES for 2,2,3,3,4,4,4-heptafluoro(1,2,3,4-13C4)butanoic acid is O=[13C](O)[13C](F)(F)[13C](F)(F)[13C](F)(F)F.
What is the InChIKey of 2,2,3,3,4,4,4-heptafluoro(1,2,3,4-13C4)butanoic acid?
The InChIKey is YPJUNDFVDDCYIH-JCDJMFQYSA-N. The full InChI is InChI=1S/C4HF7O2/c5-2(6,1(12)13)3(7,8)4(9,10)11/h(H,12,13)/i1+1,2+1,3+1,4+1.
What are the key properties of 2,2,3,3,4,4,4-heptafluoro(1,2,3,4-13C4)butanoic acid?
2,2,3,3,4,4,4-heptafluoro(1,2,3,4-13C4)butanoic acid has a molecular weight of 218.01 g/mol, XLogP of 1.90, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,4-heptafluoro(1,2,3,4-13C4)butanoic acid is sourced from PubChem (CID 165363577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).