[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate;1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;1,1,1,3,3,3-hexafluoropropan-2-yl 2,2-dimethylbutanoate

C52H68F26O8 — CID 91231349

IUPAC[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate;1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;1,1,1,3,3,3-hexafluoropropan-2-yl 2,2-dimethylbutanoate
SMILESCCC(C)(C(=O)OC1CC(C(O)(C(F)(F)F)C(F)(F)F)CC(C(O)(C(F)(F)F)C(F)(F)F)C1)C(F)(F)F.CCC(C)(C)C(=O)OC(C(F)(F)F)C(F)(F)F.CCC(C)(C)C(=O)OC(C)(C)C1CCCCC1.CCC(C)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C18H19F15O4.C15H28O2.C10H9F5.C9H12F6O2/c1-3-11(2,14(19,20)21)10(34)37-9-5-7(12(35,15(22,23)24)16(25,26)27)4-8(6-9)13(36,17(28,29)30)18(31,32)33;1-6-14(2,3)13(16)17-15(4,5)12-10-8-7-9-11-12;1-3-4(2)5-6(11)8(13)10(15)9(14)7(5)12;1-4-7(2,3)6(16)17-5(8(10,11)12)9(13,14)15/h7-9,35-36H,3-6H2,1-2H3;12H,6-11H2,1-5H3;4H,3H2,1-2H3;5H,4H2,1-3H3
InChIKeyWZXCHTZYWCKALH-UHFFFAOYSA-N
MW1315.06 g/mol
LogP17.68
Rot. Bonds14

About [3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate;1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;1,1,1,3,3,3-hexafluoropropan-2-yl 2,2-dimethylbutanoate

[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate;1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;1,1,1,3,3,3-hexafluoropropan-2-yl 2,2-dimethylbutanoate (PubChem CID 91231349) has the molecular formula C52H68F26O8 and a molecular weight of 1315.06 g/mol. Its IUPAC name is [3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate;1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;1,1,1,3,3,3-hexafluoropropan-2-yl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate;1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;1,1,1,3,3,3-hexafluoropropan-2-yl 2,2-dimethylbutanoate
PubChem CID91231349
Molecular FormulaC52H68F26O8
Molecular Weight1315.06 g/mol
Exact Mass1314.45
IUPAC Name[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate;1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;1,1,1,3,3,3-hexafluoropropan-2-yl 2,2-dimethylbutanoate
SMILESCCC(C)(C(=O)OC1CC(C(O)(C(F)(F)F)C(F)(F)F)CC(C(O)(C(F)(F)F)C(F)(F)F)C1)C(F)(F)F.CCC(C)(C)C(=O)OC(C(F)(F)F)C(F)(F)F.CCC(C)(C)C(=O)OC(C)(C)C1CCCCC1.CCC(C)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C18H19F15O4.C15H28O2.C10H9F5.C9H12F6O2/c1-3-11(2,14(19,20)21)10(34)37-9-5-7(12(35,15(22,23)24)16(25,26)27)4-8(6-9)13(36,17(28,29)30)18(31,32)33;1-6-14(2,3)13(16)17-15(4,5)12-10-8-7-9-11-12;1-3-4(2)5-6(11)8(13)10(15)9(14)7(5)12;1-4-7(2,3)6(16)17-5(8(10,11)12)9(13,14)15/h7-9,35-36H,3-6H2,1-2H3;12H,6-11H2,1-5H3;4H,3H2,1-2H3;5H,4H2,1-3H3
InChIKeyWZXCHTZYWCKALH-UHFFFAOYSA-N
XLogP17.68
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001315.06
LogP ≤ 517.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze [3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate;1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;1,1,1,3,3,3-hexafluoropropan-2-yl 2,2-dimethylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate;1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;1,1,1,3,3,3-hexafluoropropan-2-yl 2,2-dimethylbutanoate?
The IUPAC name of [3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate;1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;1,1,1,3,3,3-hexafluoropropan-2-yl 2,2-dimethylbutanoate (CID 91231349) is [3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate;1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;1,1,1,3,3,3-hexafluoropropan-2-yl 2,2-dimethylbutanoate.
What is the SMILES notation for [3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate;1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;1,1,1,3,3,3-hexafluoropropan-2-yl 2,2-dimethylbutanoate?
The canonical SMILES for [3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate;1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;1,1,1,3,3,3-hexafluoropropan-2-yl 2,2-dimethylbutanoate is CCC(C)(C(=O)OC1CC(C(O)(C(F)(F)F)C(F)(F)F)CC(C(O)(C(F)(F)F)C(F)(F)F)C1)C(F)(F)F.CCC(C)(C)C(=O)OC(C(F)(F)F)C(F)(F)F.CCC(C)(C)C(=O)OC(C)(C)C1CCCCC1.CCC(C)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of [3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate;1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;1,1,1,3,3,3-hexafluoropropan-2-yl 2,2-dimethylbutanoate?
The InChIKey is WZXCHTZYWCKALH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F15O4.C15H28O2.C10H9F5.C9H12F6O2/c1-3-11(2,14(19,20)21)10(34)37-9-5-7(12(35,15(22,23)24)16(25,26)27)4-8(6-9)13(36,17(28,29)30)18(31,32)33;1-6-14(2,3)13(16)17-15(4,5)12-10-8-7-9-11-12;1-3-4(2)5-6(11)8(13)10(15)9(14)7(5)12;1-4-7(2,3)6(16)17-5(8(10,11)12)9(13,14)15/h7-9,35-36H,3-6H2,1-2H3;12H,6-11H2,1-5H3;4H,3H2,1-2H3;5H,4H2,1-3H3.
What are the key properties of [3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate;1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;1,1,1,3,3,3-hexafluoropropan-2-yl 2,2-dimethylbutanoate?
[3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate;1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;1,1,1,3,3,3-hexafluoropropan-2-yl 2,2-dimethylbutanoate has a molecular weight of 1315.06 g/mol, XLogP of 17.68, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 2-methyl-2-(trifluoromethyl)butanoate;1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;2-cyclohexylpropan-2-yl 2,2-dimethylbutanoate;1,1,1,3,3,3-hexafluoropropan-2-yl 2,2-dimethylbutanoate is sourced from PubChem (CID 91231349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).