1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;[1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl] 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(2,2,3,3-tetrafluorocyclobutyl) 2,2-dimethylbutanoate

C48H61F21O9 — CID 90782790

IUPAC1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;[1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl] 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(2,2,3,3-tetrafluorocyclobutyl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC(C1CCC(C(O)(C(F)(F)F)C(F)(F)F)CC1)(C(F)(F)F)C(F)(F)F.CCC(C)(C)C(=O)OC1CC(F)(F)C1(F)F.CCC(C)(C)C(=O)OC1CCOC1=O.CCC(C)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C18H22F12O3.C10H9F5.C10H14F4O2.C10H16O4/c1-4-12(2,3)11(31)33-14(17(25,26)27,18(28,29)30)10-7-5-9(6-8-10)13(32,15(19,20)21)16(22,23)24;1-3-4(2)5-6(11)8(13)10(15)9(14)7(5)12;1-4-8(2,3)7(15)16-6-5-9(11,12)10(6,13)14;1-4-10(2,3)9(12)14-7-5-6-13-8(7)11/h9-10,32H,4-8H2,1-3H3;4H,3H2,1-2H3;6H,4-5H2,1-3H3;7H,4-6H2,1-3H3
InChIKeyWVFBGBQPQMCBLY-UHFFFAOYSA-N
MW1180.96 g/mol
LogP14.68
Rot. Bonds13

About 1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;[1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl] 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(2,2,3,3-tetrafluorocyclobutyl) 2,2-dimethylbutanoate

1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;[1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl] 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(2,2,3,3-tetrafluorocyclobutyl) 2,2-dimethylbutanoate (PubChem CID 90782790) has the molecular formula C48H61F21O9 and a molecular weight of 1180.96 g/mol. Its IUPAC name is 1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;[1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl] 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(2,2,3,3-tetrafluorocyclobutyl) 2,2-dimethylbutanoate.

Molecular Properties

Compound Name1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;[1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl] 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(2,2,3,3-tetrafluorocyclobutyl) 2,2-dimethylbutanoate
PubChem CID90782790
Molecular FormulaC48H61F21O9
Molecular Weight1180.96 g/mol
Exact Mass1180.40
IUPAC Name1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;[1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl] 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(2,2,3,3-tetrafluorocyclobutyl) 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC(C1CCC(C(O)(C(F)(F)F)C(F)(F)F)CC1)(C(F)(F)F)C(F)(F)F.CCC(C)(C)C(=O)OC1CC(F)(F)C1(F)F.CCC(C)(C)C(=O)OC1CCOC1=O.CCC(C)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C18H22F12O3.C10H9F5.C10H14F4O2.C10H16O4/c1-4-12(2,3)11(31)33-14(17(25,26)27,18(28,29)30)10-7-5-9(6-8-10)13(32,15(19,20)21)16(22,23)24;1-3-4(2)5-6(11)8(13)10(15)9(14)7(5)12;1-4-8(2,3)7(15)16-6-5-9(11,12)10(6,13)14;1-4-10(2,3)9(12)14-7-5-6-13-8(7)11/h9-10,32H,4-8H2,1-3H3;4H,3H2,1-2H3;6H,4-5H2,1-3H3;7H,4-6H2,1-3H3
InChIKeyWVFBGBQPQMCBLY-UHFFFAOYSA-N
XLogP14.68
TPSA125.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001180.96
LogP ≤ 514.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

Analyze 1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;[1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl] 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(2,2,3,3-tetrafluorocyclobutyl) 2,2-dimethylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;[1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl] 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(2,2,3,3-tetrafluorocyclobutyl) 2,2-dimethylbutanoate?
The IUPAC name of 1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;[1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl] 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(2,2,3,3-tetrafluorocyclobutyl) 2,2-dimethylbutanoate (CID 90782790) is 1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;[1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl] 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(2,2,3,3-tetrafluorocyclobutyl) 2,2-dimethylbutanoate.
What is the SMILES notation for 1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;[1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl] 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(2,2,3,3-tetrafluorocyclobutyl) 2,2-dimethylbutanoate?
The canonical SMILES for 1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;[1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl] 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(2,2,3,3-tetrafluorocyclobutyl) 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC(C1CCC(C(O)(C(F)(F)F)C(F)(F)F)CC1)(C(F)(F)F)C(F)(F)F.CCC(C)(C)C(=O)OC1CC(F)(F)C1(F)F.CCC(C)(C)C(=O)OC1CCOC1=O.CCC(C)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;[1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl] 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(2,2,3,3-tetrafluorocyclobutyl) 2,2-dimethylbutanoate?
The InChIKey is WVFBGBQPQMCBLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F12O3.C10H9F5.C10H14F4O2.C10H16O4/c1-4-12(2,3)11(31)33-14(17(25,26)27,18(28,29)30)10-7-5-9(6-8-10)13(32,15(19,20)21)16(22,23)24;1-3-4(2)5-6(11)8(13)10(15)9(14)7(5)12;1-4-8(2,3)7(15)16-6-5-9(11,12)10(6,13)14;1-4-10(2,3)9(12)14-7-5-6-13-8(7)11/h9-10,32H,4-8H2,1-3H3;4H,3H2,1-2H3;6H,4-5H2,1-3H3;7H,4-6H2,1-3H3.
What are the key properties of 1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;[1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl] 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(2,2,3,3-tetrafluorocyclobutyl) 2,2-dimethylbutanoate?
1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;[1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl] 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(2,2,3,3-tetrafluorocyclobutyl) 2,2-dimethylbutanoate has a molecular weight of 1180.96 g/mol, XLogP of 14.68, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;[1,1,1,3,3,3-hexafluoro-2-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl]propan-2-yl] 2,2-dimethylbutanoate;(2-oxooxolan-3-yl) 2,2-dimethylbutanoate;(2,2,3,3-tetrafluorocyclobutyl) 2,2-dimethylbutanoate is sourced from PubChem (CID 90782790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).