2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl acetate

C9H6F12O2 — CID 13155363

IUPAC2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl acetate
SMILESCC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C9H6F12O2/c1-3(22)23-2-5(12,13)7(16,17)9(20,21)8(18,19)6(14,15)4(10)11/h4H,2H2,1H3
InChIKeyYFKRSKWHZRXBQJ-UHFFFAOYSA-N
MW374.12 g/mol
LogP3.99
Rot. Bonds7

About 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl acetate

2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl acetate (PubChem CID 13155363) has the molecular formula C9H6F12O2 and a molecular weight of 374.12 g/mol. Its IUPAC name is 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl acetate.

Molecular Properties

Compound Name2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl acetate
PubChem CID13155363
Molecular FormulaC9H6F12O2
Molecular Weight374.12 g/mol
Exact Mass374.02
IUPAC Name2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl acetate
SMILESCC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F
InChIInChI=1S/C9H6F12O2/c1-3(22)23-2-5(12,13)7(16,17)9(20,21)8(18,19)6(14,15)4(10)11/h4H,2H2,1H3
InChIKeyYFKRSKWHZRXBQJ-UHFFFAOYSA-N
XLogP3.99
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.12
LogP ≤ 53.99
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

bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl) carbonate
CID 99769617
2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl acetate
CID 154385185
2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 2,2,3,3,4,4,4-heptafluorobutyl carbonate
CID 99769595
bis(2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl) but-2-enedioate
CID 73182527
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10-octadecafluorodecyl 2-methylbutanoate
CID 54056563
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl [(3R)-2,2,3,4,4,4-hexafluorobutyl] carbonate
CID 99769610
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl octanoate
CID 19775989
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl heptanoate
CID 19776006
2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl 2-heptylundecanoate
CID 139714182
bis(2,2,3,3,4,4,5,5-octafluoropentyl) butanedioate
CID 22373366
2,2,3,3,4,4,5,5-octafluoropentyl 2,2,3,3,4,4,5,5-octafluoropentanoate
CID 134871742
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-hexadecafluorononyl N-hexylcarbamate
CID 141429901

Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl acetate?
The IUPAC name of 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl acetate (CID 13155363) is 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl acetate.
What is the SMILES notation for 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl acetate?
The canonical SMILES for 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl acetate is CC(=O)OCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)F.
What is the InChIKey of 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl acetate?
The InChIKey is YFKRSKWHZRXBQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F12O2/c1-3(22)23-2-5(12,13)7(16,17)9(20,21)8(18,19)6(14,15)4(10)11/h4H,2H2,1H3.
What are the key properties of 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl acetate?
2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl acetate has a molecular weight of 374.12 g/mol, XLogP of 3.99, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptyl acetate is sourced from PubChem (CID 13155363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).