2,2,3,3,4,4,5,5-octafluoropentyl 4-chlorobutanoate

C9H9ClF8O2 — CID 91740328

IUPAC2,2,3,3,4,4,5,5-octafluoropentyl 4-chlorobutanoate
SMILESO=C(CCCCl)OCC(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C9H9ClF8O2/c10-3-1-2-5(19)20-4-7(13,14)9(17,18)8(15,16)6(11)12/h6H,1-4H2
InChIKeyNAZQCNNUKQMBEO-UHFFFAOYSA-N
MW336.61 g/mol
LogP3.72
Rot. Bonds8

About 2,2,3,3,4,4,5,5-octafluoropentyl 4-chlorobutanoate

2,2,3,3,4,4,5,5-octafluoropentyl 4-chlorobutanoate (PubChem CID 91740328) has the molecular formula C9H9ClF8O2 and a molecular weight of 336.61 g/mol. Its IUPAC name is 2,2,3,3,4,4,5,5-octafluoropentyl 4-chlorobutanoate.

Molecular Properties

Compound Name2,2,3,3,4,4,5,5-octafluoropentyl 4-chlorobutanoate
PubChem CID91740328
Molecular FormulaC9H9ClF8O2
Molecular Weight336.61 g/mol
Exact Mass336.02
IUPAC Name2,2,3,3,4,4,5,5-octafluoropentyl 4-chlorobutanoate
SMILESO=C(CCCCl)OCC(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C9H9ClF8O2/c10-3-1-2-5(19)20-4-7(13,14)9(17,18)8(15,16)6(11)12/h6H,1-4H2
InChIKeyNAZQCNNUKQMBEO-UHFFFAOYSA-N
XLogP3.72
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.61
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4,5,5-octafluoropentyl 4-chlorobutanoate?
The IUPAC name of 2,2,3,3,4,4,5,5-octafluoropentyl 4-chlorobutanoate (CID 91740328) is 2,2,3,3,4,4,5,5-octafluoropentyl 4-chlorobutanoate.
What is the SMILES notation for 2,2,3,3,4,4,5,5-octafluoropentyl 4-chlorobutanoate?
The canonical SMILES for 2,2,3,3,4,4,5,5-octafluoropentyl 4-chlorobutanoate is O=C(CCCCl)OCC(F)(F)C(F)(F)C(F)(F)C(F)F.
What is the InChIKey of 2,2,3,3,4,4,5,5-octafluoropentyl 4-chlorobutanoate?
The InChIKey is NAZQCNNUKQMBEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClF8O2/c10-3-1-2-5(19)20-4-7(13,14)9(17,18)8(15,16)6(11)12/h6H,1-4H2.
What are the key properties of 2,2,3,3,4,4,5,5-octafluoropentyl 4-chlorobutanoate?
2,2,3,3,4,4,5,5-octafluoropentyl 4-chlorobutanoate has a molecular weight of 336.61 g/mol, XLogP of 3.72, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,5,5-octafluoropentyl 4-chlorobutanoate is sourced from PubChem (CID 91740328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).