[3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;2,2-dimethylbutanoic acid;fluoroform;bis((2-oxooxolan-3-yl) 2,2-dimethylbutanoate);tris(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate)

C82H127F23O20 — CID 158707279

About [3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;2,2-dimethylbutanoic acid;fluoroform;bis((2-oxooxolan-3-yl) 2,2-dimethylbutanoate);tris(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate)

[3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;2,2-dimethylbutanoic acid;fluoroform;bis((2-oxooxolan-3-yl) 2,2-dimethylbutanoate);tris(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate) (PubChem CID 158707279) has the molecular formula C82H127F23O20 and a molecular weight of 1869.85 g/mol. Its IUPAC name is [3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;2,2-dimethylbutanoic acid;fluoroform;bis((2-oxooxolan-3-yl) 2,2-dimethylbutanoate);tris(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate).

Molecular Properties

• Compound Name: [3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;2,2-dimethylbutanoic acid;fluoroform;bis((2-oxooxolan-3-yl) 2,2-dimethylbutanoate);tris(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate)
• PubChem CID: 158707279
• Molecular Formula: C82H127F23O20
• Molecular Weight: 1869.85 g/mol
• Exact Mass: 1868.86
• IUPAC Name: [3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;2,2-dimethylbutanoic acid;fluoroform;bis((2-oxooxolan-3-yl) 2,2-dimethylbutanoate);tris(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate)
• SMILES: CCC(C)(C)C(=O)O.CCC(C)(C)C(=O)OC(C)C(F)(F)F.CCC(C)(C)C(=O)OC(C)C(F)(F)F.CCC(C)(C)C(=O)OC(C)C(F)(F)F.CCC(C)(C)C(=O)OC1CC(C(C)(O)C(F)(F)F)CC(C(C)(O)C(F)(F)F)C1.CCC(C)(C)C(=O)OC1CCOC1=O.CCC(C)(C)C(=O)OC1CCOC1=O.CCC(C)c1c(F)c(F)c(F)c(F)c1F.FC(F)F
• InChI: InChI=1S/C18H28F6O4.C10H9F5.2C10H16O4.3C9H15F3O2.C6H12O2.CHF3/c1-6-14(2,3)13(25)28-12-8-10(15(4,26)17(19,20)21)7-11(9-12)16(5,27)18(22,23)24;1-3-4(2)5-6(11)8(13)10(15)9(14)7(5)12;2*1-4-10(2,3)9(12)14-7-5-6-13-8(7)11;3*1-5-8(3,4)7(13)14-6(2)9(10,11)12;1-4-6(2,3)5(7)8;2-1(3)4/h10-12,26-27H,6-9H2,1-5H3;4H,3H2,1-2H3;2*7H,4-6H2,1-3H3;3*6H,5H2,1-4H3;4H2,1-3H3,(H,7,8);1H
• InChIKey: IIGRGRZHAWSYSO-UHFFFAOYSA-N
• XLogP: 22.27
• TPSA: 288.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 24
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1869.85
LogP ≤ 5	22.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	19

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'}

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;2,2-dimethylbutanoic acid;fluoroform;bis((2-oxooxolan-3-yl) 2,2-dimethylbutanoate);tris(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate)?

The IUPAC name of [3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;2,2-dimethylbutanoic acid;fluoroform;bis((2-oxooxolan-3-yl) 2,2-dimethylbutanoate);tris(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate) (CID 158707279) is [3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;2,2-dimethylbutanoic acid;fluoroform;bis((2-oxooxolan-3-yl) 2,2-dimethylbutanoate);tris(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate).

What is the SMILES notation for [3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;2,2-dimethylbutanoic acid;fluoroform;bis((2-oxooxolan-3-yl) 2,2-dimethylbutanoate);tris(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate)?

The canonical SMILES for [3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;2,2-dimethylbutanoic acid;fluoroform;bis((2-oxooxolan-3-yl) 2,2-dimethylbutanoate);tris(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate) is CCC(C)(C)C(=O)O.CCC(C)(C)C(=O)OC(C)C(F)(F)F.CCC(C)(C)C(=O)OC(C)C(F)(F)F.CCC(C)(C)C(=O)OC(C)C(F)(F)F.CCC(C)(C)C(=O)OC1CC(C(C)(O)C(F)(F)F)CC(C(C)(O)C(F)(F)F)C1.CCC(C)(C)C(=O)OC1CCOC1=O.CCC(C)(C)C(=O)OC1CCOC1=O.CCC(C)c1c(F)c(F)c(F)c(F)c1F.FC(F)F.

What is the InChIKey of [3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;2,2-dimethylbutanoic acid;fluoroform;bis((2-oxooxolan-3-yl) 2,2-dimethylbutanoate);tris(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate)?

The InChIKey is IIGRGRZHAWSYSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28F6O4.C10H9F5.2C10H16O4.3C9H15F3O2.C6H12O2.CHF3/c1-6-14(2,3)13(25)28-12-8-10(15(4,26)17(19,20)21)7-11(9-12)16(5,27)18(22,23)24;1-3-4(2)5-6(11)8(13)10(15)9(14)7(5)12;2*1-4-10(2,3)9(12)14-7-5-6-13-8(7)11;3*1-5-8(3,4)7(13)14-6(2)9(10,11)12;1-4-6(2,3)5(7)8;2-1(3)4/h10-12,26-27H,6-9H2,1-5H3;4H,3H2,1-2H3;2*7H,4-6H2,1-3H3;3*6H,5H2,1-4H3;4H2,1-3H3,(H,7,8);1H.

What are the key properties of [3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;2,2-dimethylbutanoic acid;fluoroform;bis((2-oxooxolan-3-yl) 2,2-dimethylbutanoate);tris(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate)?

[3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;2,2-dimethylbutanoic acid;fluoroform;bis((2-oxooxolan-3-yl) 2,2-dimethylbutanoate);tris(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate) has a molecular weight of 1869.85 g/mol, XLogP of 22.27, 24 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;1-butan-2-yl-2,3,4,5,6-pentafluorobenzene;2,2-dimethylbutanoic acid;fluoroform;bis((2-oxooxolan-3-yl) 2,2-dimethylbutanoate);tris(1,1,1-trifluoropropan-2-yl 2,2-dimethylbutanoate) is sourced from PubChem (CID 158707279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).