[1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-icosafluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)decyl] 2,2,2-trifluoroacetate

C18F36O2 — CID 15353743

IUPAC[1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-icosafluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)decyl] 2,2,2-trifluoroacetate
SMILESO=C(OC(F)(F)C(F)(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C18F36O2/c19-2(20,21)1(55)56-18(53,54)3(22,5(25,26)7(29,30)9(33,34)12(39,40)14(43,44)16(47,48)49)4(23,24)6(27,28)8(31,32)10(35,36)11(37,38)13(41,42)15(45,46)17(50,51)52
InChIKeyUOVNKOOFHRHOMA-UHFFFAOYSA-N
MW932.12 g/mol
LogP11.14
Rot. Bonds14

About [1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-icosafluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)decyl] 2,2,2-trifluoroacetate

[1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-icosafluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)decyl] 2,2,2-trifluoroacetate (PubChem CID 15353743) has the molecular formula C18F36O2 and a molecular weight of 932.12 g/mol. Its IUPAC name is [1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-icosafluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)decyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-icosafluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)decyl] 2,2,2-trifluoroacetate
PubChem CID15353743
Molecular FormulaC18F36O2
Molecular Weight932.12 g/mol
Exact Mass931.93
IUPAC Name[1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-icosafluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)decyl] 2,2,2-trifluoroacetate
SMILESO=C(OC(F)(F)C(F)(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C18F36O2/c19-2(20,21)1(55)56-18(53,54)3(22,5(25,26)7(29,30)9(33,34)12(39,40)14(43,44)16(47,48)49)4(23,24)6(27,28)8(31,32)10(35,36)11(37,38)13(41,42)15(45,46)17(50,51)52
InChIKeyUOVNKOOFHRHOMA-UHFFFAOYSA-N
XLogP11.14
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500932.12
LogP ≤ 511.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-icosafluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)decyl] 2,2,2-trifluoroacetate with MolForge

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Related Compounds

1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-henicosafluorodecyl 2,2,2-trifluoroacetate
CID 11039479
(2-chloro-1,1,2,3,3,3-hexafluoropropyl) 2,2,2-trifluoroacetate
CID 23236291
1,1,2,2,2-pentafluoroethyl 2,2-difluoro-2-(1,1,2,2,3,3,4,4,4-nonafluorobutoxy)acetate
CID 174348525
3,4,4,5,5-pentafluoro-5-(2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-nonadecafluorodecanoyloxy)-2-(trifluoromethyl)pent-2-enoic acid
CID 173079880
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,22,22,23,23,24,24,25,25,25-pentacontafluoropentacosan-13-one
CID 158650223
2-[difluoro(1,2,2-trifluoroethenoxy)methyl]-1,1,1,2,3,3,4,4,5,5,5-undecafluoropentane
CID 121433205
bis(1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-heptadecafluorooctyl) propanedioate
CID 162538080
bis(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl) but-2-enedioate
CID 173040296
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononaneperoxoate
CID 15687701
1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-tricosafluoroundecan-2-yl 2,2,3,3,4,4,5,5,6,6,6-undecafluorohexanoate
CID 11115610
tert-butyl 2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,9-heptadecafluorononanoate
CID 71673045
(2,2,2-trifluoroacetyl) 2,2,3,3,4,4,4-heptafluorobutanoate
CID 156768944

Frequently Asked Questions

What is the IUPAC name of [1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-icosafluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)decyl] 2,2,2-trifluoroacetate?
The IUPAC name of [1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-icosafluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)decyl] 2,2,2-trifluoroacetate (CID 15353743) is [1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-icosafluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)decyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-icosafluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)decyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-icosafluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)decyl] 2,2,2-trifluoroacetate is O=C(OC(F)(F)C(F)(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)F.
What is the InChIKey of [1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-icosafluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)decyl] 2,2,2-trifluoroacetate?
The InChIKey is UOVNKOOFHRHOMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18F36O2/c19-2(20,21)1(55)56-18(53,54)3(22,5(25,26)7(29,30)9(33,34)12(39,40)14(43,44)16(47,48)49)4(23,24)6(27,28)8(31,32)10(35,36)11(37,38)13(41,42)15(45,46)17(50,51)52.
What are the key properties of [1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-icosafluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)decyl] 2,2,2-trifluoroacetate?
[1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-icosafluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)decyl] 2,2,2-trifluoroacetate has a molecular weight of 932.12 g/mol, XLogP of 11.14, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [1,1,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-icosafluoro-2-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)decyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 15353743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).