[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-tert-butyl-4-(2,2-dimethylpropyl)-3-methylcyclobutane-1-carboxylate

C27H38F12O3 — CID 91330857

About [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-tert-butyl-4-(2,2-dimethylpropyl)-3-methylcyclobutane-1-carboxylate

[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-tert-butyl-4-(2,2-dimethylpropyl)-3-methylcyclobutane-1-carboxylate (PubChem CID 91330857) has the molecular formula C27H38F12O3 and a molecular weight of 638.57 g/mol. Its IUPAC name is [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-tert-butyl-4-(2,2-dimethylpropyl)-3-methylcyclobutane-1-carboxylate.

Molecular Properties

• Compound Name: [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-tert-butyl-4-(2,2-dimethylpropyl)-3-methylcyclobutane-1-carboxylate
• PubChem CID: 91330857
• Molecular Formula: C27H38F12O3
• Molecular Weight: 638.57 g/mol
• Exact Mass: 638.26
• IUPAC Name: [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-tert-butyl-4-(2,2-dimethylpropyl)-3-methylcyclobutane-1-carboxylate
• SMILES: CC1C(CC(C)(C)C)C(C(=O)OC(C2CCC(C(O)(C(F)(F)F)C(F)(F)F)CC2)(C(F)(F)F)C(F)(F)F)C1C(C)(C)C
• InChI: InChI=1S/C27H38F12O3/c1-13-16(12-20(2,3)4)17(18(13)21(5,6)7)19(40)42-23(26(34,35)36,27(37,38)39)15-10-8-14(9-11-15)22(41,24(28,29)30)25(31,32)33/h13-18,41H,8-12H2,1-7H3
• InChIKey: BWYXAVDARNFZOD-UHFFFAOYSA-N
• XLogP: 9.04
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.57
LogP ≤ 5	9.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of [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-tert-butyl-4-(2,2-dimethylpropyl)-3-methylcyclobutane-1-carboxylate?

The IUPAC name of [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-tert-butyl-4-(2,2-dimethylpropyl)-3-methylcyclobutane-1-carboxylate (CID 91330857) is [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-tert-butyl-4-(2,2-dimethylpropyl)-3-methylcyclobutane-1-carboxylate.

What is the SMILES notation for [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-tert-butyl-4-(2,2-dimethylpropyl)-3-methylcyclobutane-1-carboxylate?

The canonical SMILES for [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-tert-butyl-4-(2,2-dimethylpropyl)-3-methylcyclobutane-1-carboxylate is CC1C(CC(C)(C)C)C(C(=O)OC(C2CCC(C(O)(C(F)(F)F)C(F)(F)F)CC2)(C(F)(F)F)C(F)(F)F)C1C(C)(C)C.

What is the InChIKey of [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-tert-butyl-4-(2,2-dimethylpropyl)-3-methylcyclobutane-1-carboxylate?

The InChIKey is BWYXAVDARNFZOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38F12O3/c1-13-16(12-20(2,3)4)17(18(13)21(5,6)7)19(40)42-23(26(34,35)36,27(37,38)39)15-10-8-14(9-11-15)22(41,24(28,29)30)25(31,32)33/h13-18,41H,8-12H2,1-7H3.

What are the key properties of [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-tert-butyl-4-(2,2-dimethylpropyl)-3-methylcyclobutane-1-carboxylate?

[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-tert-butyl-4-(2,2-dimethylpropyl)-3-methylcyclobutane-1-carboxylate has a molecular weight of 638.57 g/mol, XLogP of 9.04, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [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-tert-butyl-4-(2,2-dimethylpropyl)-3-methylcyclobutane-1-carboxylate is sourced from PubChem (CID 91330857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).