8-chlorooctyl 2,2,3,3,3-pentafluoropropanoate

C11H16ClF5O2 — CID 91692487

IUPAC8-chlorooctyl 2,2,3,3,3-pentafluoropropanoate
SMILESO=C(OCCCCCCCCCl)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H16ClF5O2/c12-7-5-3-1-2-4-6-8-19-9(18)10(13,14)11(15,16)17/h1-8H2
InChIKeyZEXPGMONEHPQPZ-UHFFFAOYSA-N
MW310.69 g/mol
LogP4.31
Rot. Bonds9

About 8-chlorooctyl 2,2,3,3,3-pentafluoropropanoate

8-chlorooctyl 2,2,3,3,3-pentafluoropropanoate (PubChem CID 91692487) has the molecular formula C11H16ClF5O2 and a molecular weight of 310.69 g/mol. Its IUPAC name is 8-chlorooctyl 2,2,3,3,3-pentafluoropropanoate.

Molecular Properties

Compound Name8-chlorooctyl 2,2,3,3,3-pentafluoropropanoate
PubChem CID91692487
Molecular FormulaC11H16ClF5O2
Molecular Weight310.69 g/mol
Exact Mass310.08
IUPAC Name8-chlorooctyl 2,2,3,3,3-pentafluoropropanoate
SMILESO=C(OCCCCCCCCCl)C(F)(F)C(F)(F)F
InChIInChI=1S/C11H16ClF5O2/c12-7-5-3-1-2-4-6-8-19-9(18)10(13,14)11(15,16)17/h1-8H2
InChIKeyZEXPGMONEHPQPZ-UHFFFAOYSA-N
XLogP4.31
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.69
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

decyl 2,2,3,3,3-pentafluoropropanoate
CID 536957
6-chlorohexyl 2,2,2-trichloroacetate
CID 13030378
4,7-diaminoheptyl 2,2,3,3,3-pentafluoropropanoate
CID 87299929
2-[2-[2-[2-[2-[2-[2-[2-(2,2,3,3,3-pentafluoropropanoyloxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2,2,3,3,3-pentafluoropropanoate
CID 91730729
8-chlorooctyl acetate
CID 527879
octyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoate
CID 86127603
pentyl 2,2,3,3,4,4,4-heptafluorobutanoate
CID 521107
bis(6-methylheptyl) 2,2,3,3-tetrafluorobutanedioate
CID 174482724
8-chlorooctyl 2,2-dichloroacetate
CID 13031329
2-(2,3,4,5,6-pentafluorophenoxy)ethyl 2,2,3,3,3-pentafluoropropanoate
CID 91710743
2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 2,2,3,3,3-pentafluoropropanoate
CID 91730617
6-(2,2,3,3,4,4,4-heptafluorobutanoylamino)hexyl 2,2,3,3,4,4,4-heptafluorobutanoate
CID 91736164

Frequently Asked Questions

What is the IUPAC name of 8-chlorooctyl 2,2,3,3,3-pentafluoropropanoate?
The IUPAC name of 8-chlorooctyl 2,2,3,3,3-pentafluoropropanoate (CID 91692487) is 8-chlorooctyl 2,2,3,3,3-pentafluoropropanoate.
What is the SMILES notation for 8-chlorooctyl 2,2,3,3,3-pentafluoropropanoate?
The canonical SMILES for 8-chlorooctyl 2,2,3,3,3-pentafluoropropanoate is O=C(OCCCCCCCCCl)C(F)(F)C(F)(F)F.
What is the InChIKey of 8-chlorooctyl 2,2,3,3,3-pentafluoropropanoate?
The InChIKey is ZEXPGMONEHPQPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClF5O2/c12-7-5-3-1-2-4-6-8-19-9(18)10(13,14)11(15,16)17/h1-8H2.
What are the key properties of 8-chlorooctyl 2,2,3,3,3-pentafluoropropanoate?
8-chlorooctyl 2,2,3,3,3-pentafluoropropanoate has a molecular weight of 310.69 g/mol, XLogP of 4.31, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chlorooctyl 2,2,3,3,3-pentafluoropropanoate is sourced from PubChem (CID 91692487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).