2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl 2,2-difluoroacetate

C8H3F13O2 — CID 98454961

IUPAC2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl 2,2-difluoroacetate
SMILESO=C(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)F
InChIInChI=1S/C8H3F13O2/c9-2(10)3(22)23-1-4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h2H,1H2
InChIKeyPHULMTATNVXQRF-UHFFFAOYSA-N
MW378.08 g/mol
LogP3.90
Rot. Bonds6

About 2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl 2,2-difluoroacetate

2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl 2,2-difluoroacetate (PubChem CID 98454961) has the molecular formula C8H3F13O2 and a molecular weight of 378.08 g/mol. Its IUPAC name is 2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl 2,2-difluoroacetate.

Molecular Properties

Compound Name2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl 2,2-difluoroacetate
PubChem CID98454961
Molecular FormulaC8H3F13O2
Molecular Weight378.08 g/mol
Exact Mass377.99
IUPAC Name2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl 2,2-difluoroacetate
SMILESO=C(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)F
InChIInChI=1S/C8H3F13O2/c9-2(10)3(22)23-1-4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h2H,1H2
InChIKeyPHULMTATNVXQRF-UHFFFAOYSA-N
XLogP3.90
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.08
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl acetate
CID 154385185
2,2,3,3,3-pentafluoropropyl 2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl carbonate
CID 99769571
2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 2,2,3,3,4,4,4-heptafluorobutyl carbonate
CID 99769595
1,1,1,3,3,3-hexafluoropropan-2-yl 2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl carbonate
CID 99769570
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl prop-2-enoate
CID 3013855
[2-(2,2,3,3,4,4,5,5,5-nonafluoropentoxy)-2-oxoethyl] 2-methylpropanoate
CID 118909062
2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl 2-chloroprop-2-enoate
CID 139939074
(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoro-8-methoxycarbonyloxyoctyl) methyl carbonate
CID 122607499
bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl) carbonate
CID 99769617
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononyl 2-methylidenebutanoate
CID 23539935
2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl 2-fluoro-2-methylbutanoate
CID 58937695
2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl 2,2-dimethylbutanoate
CID 59940556

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl 2,2-difluoroacetate?
The IUPAC name of 2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl 2,2-difluoroacetate (CID 98454961) is 2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl 2,2-difluoroacetate.
What is the SMILES notation for 2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl 2,2-difluoroacetate?
The canonical SMILES for 2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl 2,2-difluoroacetate is O=C(OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)F.
What is the InChIKey of 2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl 2,2-difluoroacetate?
The InChIKey is PHULMTATNVXQRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H3F13O2/c9-2(10)3(22)23-1-4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h2H,1H2.
What are the key properties of 2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl 2,2-difluoroacetate?
2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl 2,2-difluoroacetate has a molecular weight of 378.08 g/mol, XLogP of 3.90, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,5,5,6,6,6-undecafluorohexyl 2,2-difluoroacetate is sourced from PubChem (CID 98454961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).