1,1,1,3,3,3-hexafluoro-2-[[4-[2-[4-(3,3,3-trifluoroprop-1-en-2-yloxy)cyclohexyl]propan-2-yl]cyclohexyl]oxymethyl]propan-2-ol

C22H31F9O3 — CID 21053440

About 1,1,1,3,3,3-hexafluoro-2-[[4-[2-[4-(3,3,3-trifluoroprop-1-en-2-yloxy)cyclohexyl]propan-2-yl]cyclohexyl]oxymethyl]propan-2-ol

1,1,1,3,3,3-hexafluoro-2-[[4-[2-[4-(3,3,3-trifluoroprop-1-en-2-yloxy)cyclohexyl]propan-2-yl]cyclohexyl]oxymethyl]propan-2-ol (PubChem CID 21053440) has the molecular formula C22H31F9O3 and a molecular weight of 514.47 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoro-2-[[4-[2-[4-(3,3,3-trifluoroprop-1-en-2-yloxy)cyclohexyl]propan-2-yl]cyclohexyl]oxymethyl]propan-2-ol.

Molecular Properties

• Compound Name: 1,1,1,3,3,3-hexafluoro-2-[[4-[2-[4-(3,3,3-trifluoroprop-1-en-2-yloxy)cyclohexyl]propan-2-yl]cyclohexyl]oxymethyl]propan-2-ol
• PubChem CID: 21053440
• Molecular Formula: C22H31F9O3
• Molecular Weight: 514.47 g/mol
• Exact Mass: 514.21
• IUPAC Name: 1,1,1,3,3,3-hexafluoro-2-[[4-[2-[4-(3,3,3-trifluoroprop-1-en-2-yloxy)cyclohexyl]propan-2-yl]cyclohexyl]oxymethyl]propan-2-ol
• SMILES: C=C(OC1CCC(C(C)(C)C2CCC(OCC(O)(C(F)(F)F)C(F)(F)F)CC2)CC1)C(F)(F)F
• InChI: InChI=1S/C22H31F9O3/c1-13(20(23,24)25)34-17-10-6-15(7-11-17)18(2,3)14-4-8-16(9-5-14)33-12-19(32,21(26,27)28)22(29,30)31/h14-17,32H,1,4-12H2,2-3H3
• InChIKey: XIUAPVVVJNRKGW-UHFFFAOYSA-N
• XLogP: 7.10
• TPSA: 38.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.47
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoro-2-[[4-[2-[4-(3,3,3-trifluoroprop-1-en-2-yloxy)cyclohexyl]propan-2-yl]cyclohexyl]oxymethyl]propan-2-ol?

The IUPAC name of 1,1,1,3,3,3-hexafluoro-2-[[4-[2-[4-(3,3,3-trifluoroprop-1-en-2-yloxy)cyclohexyl]propan-2-yl]cyclohexyl]oxymethyl]propan-2-ol (CID 21053440) is 1,1,1,3,3,3-hexafluoro-2-[[4-[2-[4-(3,3,3-trifluoroprop-1-en-2-yloxy)cyclohexyl]propan-2-yl]cyclohexyl]oxymethyl]propan-2-ol.

What is the SMILES notation for 1,1,1,3,3,3-hexafluoro-2-[[4-[2-[4-(3,3,3-trifluoroprop-1-en-2-yloxy)cyclohexyl]propan-2-yl]cyclohexyl]oxymethyl]propan-2-ol?

The canonical SMILES for 1,1,1,3,3,3-hexafluoro-2-[[4-[2-[4-(3,3,3-trifluoroprop-1-en-2-yloxy)cyclohexyl]propan-2-yl]cyclohexyl]oxymethyl]propan-2-ol is C=C(OC1CCC(C(C)(C)C2CCC(OCC(O)(C(F)(F)F)C(F)(F)F)CC2)CC1)C(F)(F)F.

What is the InChIKey of 1,1,1,3,3,3-hexafluoro-2-[[4-[2-[4-(3,3,3-trifluoroprop-1-en-2-yloxy)cyclohexyl]propan-2-yl]cyclohexyl]oxymethyl]propan-2-ol?

The InChIKey is XIUAPVVVJNRKGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31F9O3/c1-13(20(23,24)25)34-17-10-6-15(7-11-17)18(2,3)14-4-8-16(9-5-14)33-12-19(32,21(26,27)28)22(29,30)31/h14-17,32H,1,4-12H2,2-3H3.

What are the key properties of 1,1,1,3,3,3-hexafluoro-2-[[4-[2-[4-(3,3,3-trifluoroprop-1-en-2-yloxy)cyclohexyl]propan-2-yl]cyclohexyl]oxymethyl]propan-2-ol?

1,1,1,3,3,3-hexafluoro-2-[[4-[2-[4-(3,3,3-trifluoroprop-1-en-2-yloxy)cyclohexyl]propan-2-yl]cyclohexyl]oxymethyl]propan-2-ol has a molecular weight of 514.47 g/mol, XLogP of 7.10, 7 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-[2-[4-(3,3,3-trifluoroprop-1-en-2-yloxy)cyclohexyl]propan-2-yl]cyclohexyl]oxymethyl]propan-2-ol is sourced from PubChem (CID 21053440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).