3,3,4,4,5-pentafluoroheptanoic acid

C7H9F5O2 — CID 87292371

IUPAC3,3,4,4,5-pentafluoroheptanoic acid
SMILESCCC(F)C(F)(F)C(F)(F)CC(=O)O
InChIInChI=1S/C7H9F5O2/c1-2-4(8)7(11,12)6(9,10)3-5(13)14/h4H,2-3H2,1H3,(H,13,14)
InChIKeySFUZMZSJJBZDGQ-UHFFFAOYSA-N
MW220.14 g/mol
LogP2.48
Rot. Bonds5

About 3,3,4,4,5-pentafluoroheptanoic acid

3,3,4,4,5-pentafluoroheptanoic acid (PubChem CID 87292371) has the molecular formula C7H9F5O2 and a molecular weight of 220.14 g/mol. Its IUPAC name is 3,3,4,4,5-pentafluoroheptanoic acid.

Molecular Properties

Compound Name3,3,4,4,5-pentafluoroheptanoic acid
PubChem CID87292371
Molecular FormulaC7H9F5O2
Molecular Weight220.14 g/mol
Exact Mass220.05
IUPAC Name3,3,4,4,5-pentafluoroheptanoic acid
SMILESCCC(F)C(F)(F)C(F)(F)CC(=O)O
InChIInChI=1S/C7H9F5O2/c1-2-4(8)7(11,12)6(9,10)3-5(13)14/h4H,2-3H2,1H3,(H,13,14)
InChIKeySFUZMZSJJBZDGQ-UHFFFAOYSA-N
XLogP2.48
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.14
LogP ≤ 52.48
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 3,3,4,4,5-pentafluoroheptanoic acid?
The IUPAC name of 3,3,4,4,5-pentafluoroheptanoic acid (CID 87292371) is 3,3,4,4,5-pentafluoroheptanoic acid.
What is the SMILES notation for 3,3,4,4,5-pentafluoroheptanoic acid?
The canonical SMILES for 3,3,4,4,5-pentafluoroheptanoic acid is CCC(F)C(F)(F)C(F)(F)CC(=O)O.
What is the InChIKey of 3,3,4,4,5-pentafluoroheptanoic acid?
The InChIKey is SFUZMZSJJBZDGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9F5O2/c1-2-4(8)7(11,12)6(9,10)3-5(13)14/h4H,2-3H2,1H3,(H,13,14).
What are the key properties of 3,3,4,4,5-pentafluoroheptanoic acid?
3,3,4,4,5-pentafluoroheptanoic acid has a molecular weight of 220.14 g/mol, XLogP of 2.48, 5 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-pentafluoroheptanoic acid is sourced from PubChem (CID 87292371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).