propyl 2,2,3,3,4,4,4-heptafluorobutanoate

C7H7F7O2 — CID 526454

IUPACpropyl 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESCCCOC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C7H7F7O2/c1-2-3-16-4(15)5(8,9)6(10,11)7(12,13)14/h2-3H2,1H3
InChIKeyBBVCHFOOSHSLGN-UHFFFAOYSA-N
MW256.12 g/mol
LogP2.77
Rot. Bonds4

About propyl 2,2,3,3,4,4,4-heptafluorobutanoate

propyl 2,2,3,3,4,4,4-heptafluorobutanoate (PubChem CID 526454) has the molecular formula C7H7F7O2 and a molecular weight of 256.12 g/mol. Its IUPAC name is propyl 2,2,3,3,4,4,4-heptafluorobutanoate.

Molecular Properties

Compound Namepropyl 2,2,3,3,4,4,4-heptafluorobutanoate
PubChem CID526454
Molecular FormulaC7H7F7O2
Molecular Weight256.12 g/mol
Exact Mass256.03
IUPAC Namepropyl 2,2,3,3,4,4,4-heptafluorobutanoate
SMILESCCCOC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C7H7F7O2/c1-2-3-16-4(15)5(8,9)6(10,11)7(12,13)14/h2-3H2,1H3
InChIKeyBBVCHFOOSHSLGN-UHFFFAOYSA-N
XLogP2.77
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.12
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 propyl 2,2,3,3,4,4,4-heptafluorobutanoate?
The IUPAC name of propyl 2,2,3,3,4,4,4-heptafluorobutanoate (CID 526454) is propyl 2,2,3,3,4,4,4-heptafluorobutanoate.
What is the SMILES notation for propyl 2,2,3,3,4,4,4-heptafluorobutanoate?
The canonical SMILES for propyl 2,2,3,3,4,4,4-heptafluorobutanoate is CCCOC(=O)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of propyl 2,2,3,3,4,4,4-heptafluorobutanoate?
The InChIKey is BBVCHFOOSHSLGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F7O2/c1-2-3-16-4(15)5(8,9)6(10,11)7(12,13)14/h2-3H2,1H3.
What are the key properties of propyl 2,2,3,3,4,4,4-heptafluorobutanoate?
propyl 2,2,3,3,4,4,4-heptafluorobutanoate has a molecular weight of 256.12 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 2,2,3,3,4,4,4-heptafluorobutanoate is sourced from PubChem (CID 526454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).