1,1,1,2,2,3,3,4,4,5,5,6,6,7,7-pentadecafluoro-7-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl(1,1,2,2,3,3,4,4,5,5,6,6,7-tridecafluoroheptyl)phosphoryl]heptane

C21H2F43OP — CID 146588204

IUPAC1,1,1,2,2,3,3,4,4,5,5,6,6,7,7-pentadecafluoro-7-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl(1,1,2,2,3,3,4,4,5,5,6,6,7-tridecafluoroheptyl)phosphoryl]heptane
SMILESO=P(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CF)(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)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C21H2F43OP/c22-1-2(23,24)3(25,26)4(27,28)9(37,38)14(47,48)19(59,60)66(65,20(61,62)15(49,50)10(39,40)5(29,30)7(33,34)12(43,44)17(53,54)55)21(63,64)16(51,52)11(41,42)6(31,32)8(35,36)13(45,46)18(56,57)58/h1H2
InChIKeyKGKPNESQXHVZMA-UHFFFAOYSA-N
MW1118.13 g/mol
LogP14.75
Rot. Bonds19

About 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7-pentadecafluoro-7-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl(1,1,2,2,3,3,4,4,5,5,6,6,7-tridecafluoroheptyl)phosphoryl]heptane

1,1,1,2,2,3,3,4,4,5,5,6,6,7,7-pentadecafluoro-7-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl(1,1,2,2,3,3,4,4,5,5,6,6,7-tridecafluoroheptyl)phosphoryl]heptane (PubChem CID 146588204) has the molecular formula C21H2F43OP and a molecular weight of 1118.13 g/mol. Its IUPAC name is 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7-pentadecafluoro-7-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl(1,1,2,2,3,3,4,4,5,5,6,6,7-tridecafluoroheptyl)phosphoryl]heptane.

Molecular Properties

Compound Name1,1,1,2,2,3,3,4,4,5,5,6,6,7,7-pentadecafluoro-7-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl(1,1,2,2,3,3,4,4,5,5,6,6,7-tridecafluoroheptyl)phosphoryl]heptane
PubChem CID146588204
Molecular FormulaC21H2F43OP
Molecular Weight1118.13 g/mol
Exact Mass1117.92
IUPAC Name1,1,1,2,2,3,3,4,4,5,5,6,6,7,7-pentadecafluoro-7-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl(1,1,2,2,3,3,4,4,5,5,6,6,7-tridecafluoroheptyl)phosphoryl]heptane
SMILESO=P(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CF)(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)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C21H2F43OP/c22-1-2(23,24)3(25,26)4(27,28)9(37,38)14(47,48)19(59,60)66(65,20(61,62)15(49,50)10(39,40)5(29,30)7(33,34)12(43,44)17(53,54)55)21(63,64)16(51,52)11(41,42)6(31,32)8(35,36)13(45,46)18(56,57)58/h1H2
InChIKeyKGKPNESQXHVZMA-UHFFFAOYSA-N
XLogP14.75
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds19
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001118.13
LogP ≤ 514.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7-pentadecafluoro-7-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl(1,1,2,2,3,3,4,4,5,5,6,6,7-tridecafluoroheptyl)phosphoryl]heptane with MolForge

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Related Compounds

1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluoro-N-iodo-N-(1,1,2,2,3,3,4,4,5,5,6-undecafluorohexylsulfonyl)hexane-1-sulfonamide
CID 166980155
sodium 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)phosphinate
CID 138394806
phosphoric acid;3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylphosphonic acid
CID 172780459
bis(2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl) hydrogen phosphate
CID 165364264
azanium 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctylphosphonic acid
CID 157334633
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,21-tetratetracontafluorohenicosane
CID 141072652
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-hexadecafluoroheptane;1,1,1,2,2,3,3,4,4,5,5,6,6,6-tetradecafluorohexane
CID 22712913
bis(2,2,3,3-tetrafluoropropyl) 2,2,3,3,4,4,5,5,6,6,7,7,7-tridecafluoroheptyl phosphate
CID 87338288
2,2,3,3,4,4,5,6,6,7,7,8,8,9,9,10,10,11,11,11-icosafluoro-5-(fluoromethyl)undecan-1-ol
CID 162548788
azane;2,2,3,3,4,4,5,5,6,6,7,7,8-tridecafluorooctanoic acid
CID 173106088
1,1,1,2,2,3,3,4,4,5,5,6,6,11,11,12,12,13,13,14,14,15,15,16,16,16-hexacosafluorohexadecane
CID 12596031
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,15,15,16,16,17,17,18,18,19,19,20,20,21,21,22,22,23,23,24,24,25,25,26,26,27,27,28,28,29,29,30,30,31,31-trihexacontafluorotritriacontane
CID 175957898

Frequently Asked Questions

What is the IUPAC name of 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7-pentadecafluoro-7-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl(1,1,2,2,3,3,4,4,5,5,6,6,7-tridecafluoroheptyl)phosphoryl]heptane?
The IUPAC name of 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7-pentadecafluoro-7-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl(1,1,2,2,3,3,4,4,5,5,6,6,7-tridecafluoroheptyl)phosphoryl]heptane (CID 146588204) is 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7-pentadecafluoro-7-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl(1,1,2,2,3,3,4,4,5,5,6,6,7-tridecafluoroheptyl)phosphoryl]heptane.
What is the SMILES notation for 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7-pentadecafluoro-7-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl(1,1,2,2,3,3,4,4,5,5,6,6,7-tridecafluoroheptyl)phosphoryl]heptane?
The canonical SMILES for 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7-pentadecafluoro-7-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl(1,1,2,2,3,3,4,4,5,5,6,6,7-tridecafluoroheptyl)phosphoryl]heptane is O=P(C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CF)(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)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7-pentadecafluoro-7-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl(1,1,2,2,3,3,4,4,5,5,6,6,7-tridecafluoroheptyl)phosphoryl]heptane?
The InChIKey is KGKPNESQXHVZMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H2F43OP/c22-1-2(23,24)3(25,26)4(27,28)9(37,38)14(47,48)19(59,60)66(65,20(61,62)15(49,50)10(39,40)5(29,30)7(33,34)12(43,44)17(53,54)55)21(63,64)16(51,52)11(41,42)6(31,32)8(35,36)13(45,46)18(56,57)58/h1H2.
What are the key properties of 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7-pentadecafluoro-7-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl(1,1,2,2,3,3,4,4,5,5,6,6,7-tridecafluoroheptyl)phosphoryl]heptane?
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7-pentadecafluoro-7-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl(1,1,2,2,3,3,4,4,5,5,6,6,7-tridecafluoroheptyl)phosphoryl]heptane has a molecular weight of 1118.13 g/mol, XLogP of 14.75, 19 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7-pentadecafluoro-7-[1,1,2,2,3,3,4,4,5,5,6,6,7,7,7-pentadecafluoroheptyl(1,1,2,2,3,3,4,4,5,5,6,6,7-tridecafluoroheptyl)phosphoryl]heptane is sourced from PubChem (CID 146588204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).