1,1,1,3,3-pentafluoro-3-(1-hydroxycyclohexyl)propane-2,2-diol;1,1,1,3,3-pentafluoro-3-(1-hydroxycyclohexyl)propan-2-one;[1,1,1,3,3-pentafluoro-3-(1-hydroxycyclohexyl)propan-2-yl] 2-methylprop-2-enoate;1-(1,1,3,3,3-pentafluoro-2-hydroxypropyl)cyclohexan-1-ol;[1-(1,1,3,3,3-pentafluoro-2-hydroxypropyl)cyclohexyl] 2-methylprop-2-enoate

C53H71F25O13 — CID 159795592

About 1,1,1,3,3-pentafluoro-3-(1-hydroxycyclohexyl)propane-2,2-diol;1,1,1,3,3-pentafluoro-3-(1-hydroxycyclohexyl)propan-2-one;[1,1,1,3,3-pentafluoro-3-(1-hydroxycyclohexyl)propan-2-yl] 2-methylprop-2-enoate;1-(1,1,3,3,3-pentafluoro-2-hydroxypropyl)cyclohexan-1-ol;[1-(1,1,3,3,3-pentafluoro-2-hydroxypropyl)cyclohexyl] 2-methylprop-2-enoate

1,1,1,3,3-pentafluoro-3-(1-hydroxycyclohexyl)propane-2,2-diol;1,1,1,3,3-pentafluoro-3-(1-hydroxycyclohexyl)propan-2-one;[1,1,1,3,3-pentafluoro-3-(1-hydroxycyclohexyl)propan-2-yl] 2-methylprop-2-enoate;1-(1,1,3,3,3-pentafluoro-2-hydroxypropyl)cyclohexan-1-ol;[1-(1,1,3,3,3-pentafluoro-2-hydroxypropyl)cyclohexyl] 2-methylprop-2-enoate (PubChem CID 159795592) has the molecular formula C53H71F25O13 and a molecular weight of 1391.09 g/mol. Its IUPAC name is 1,1,1,3,3-pentafluoro-3-(1-hydroxycyclohexyl)propane-2,2-diol;1,1,1,3,3-pentafluoro-3-(1-hydroxycyclohexyl)propan-2-one;[1,1,1,3,3-pentafluoro-3-(1-hydroxycyclohexyl)propan-2-yl] 2-methylprop-2-enoate;1-(1,1,3,3,3-pentafluoro-2-hydroxypropyl)cyclohexan-1-ol;[1-(1,1,3,3,3-pentafluoro-2-hydroxypropyl)cyclohexyl] 2-methylprop-2-enoate.

Molecular Properties

• Compound Name: 1,1,1,3,3-pentafluoro-3-(1-hydroxycyclohexyl)propane-2,2-diol;1,1,1,3,3-pentafluoro-3-(1-hydroxycyclohexyl)propan-2-one;[1,1,1,3,3-pentafluoro-3-(1-hydroxycyclohexyl)propan-2-yl] 2-methylprop-2-enoate;1-(1,1,3,3,3-pentafluoro-2-hydroxypropyl)cyclohexan-1-ol;[1-(1,1,3,3,3-pentafluoro-2-hydroxypropyl)cyclohexyl] 2-methylprop-2-enoate
• PubChem CID: 159795592
• Molecular Formula: C53H71F25O13
• Molecular Weight: 1391.09 g/mol
• Exact Mass: 1390.45
• IUPAC Name: 1,1,1,3,3-pentafluoro-3-(1-hydroxycyclohexyl)propane-2,2-diol;1,1,1,3,3-pentafluoro-3-(1-hydroxycyclohexyl)propan-2-one;[1,1,1,3,3-pentafluoro-3-(1-hydroxycyclohexyl)propan-2-yl] 2-methylprop-2-enoate;1-(1,1,3,3,3-pentafluoro-2-hydroxypropyl)cyclohexan-1-ol;[1-(1,1,3,3,3-pentafluoro-2-hydroxypropyl)cyclohexyl] 2-methylprop-2-enoate
• SMILES: C=C(C)C(=O)OC(C(F)(F)F)C(F)(F)C1(O)CCCCC1.C=C(C)C(=O)OC1(C(F)(F)C(O)C(F)(F)F)CCCCC1.O=C(C(F)(F)F)C(F)(F)C1(O)CCCCC1.OC(C(F)(F)F)C(F)(F)C1(O)CCCCC1.OC1(C(F)(F)C(O)(O)C(F)(F)F)CCCCC1
• InChI: InChI=1S/2C13H17F5O3.C9H13F5O3.C9H13F5O2.C9H11F5O2/c1-8(2)9(19)21-10(13(16,17)18)12(14,15)11(20)6-4-3-5-7-11;1-8(2)9(19)21-11(6-4-3-5-7-11)12(14,15)10(20)13(16,17)18;10-7(11,8(16,17)9(12,13)14)6(15)4-2-1-3-5-6;2*10-8(11,6(15)9(12,13)14)7(16)4-2-1-3-5-7/h2*10,20H,1,3-7H2,2H3;15-17H,1-5H2;6,15-16H,1-5H2;16H,1-5H2
• InChIKey: NJDABHUIEOUNMU-UHFFFAOYSA-N
• XLogP: 12.98
• TPSA: 231.51 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1391.09
LogP ≤ 5	12.98
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3-pentafluoro-3-(1-hydroxycyclohexyl)propane-2,2-diol;1,1,1,3,3-pentafluoro-3-(1-hydroxycyclohexyl)propan-2-one;[1,1,1,3,3-pentafluoro-3-(1-hydroxycyclohexyl)propan-2-yl] 2-methylprop-2-enoate;1-(1,1,3,3,3-pentafluoro-2-hydroxypropyl)cyclohexan-1-ol;[1-(1,1,3,3,3-pentafluoro-2-hydroxypropyl)cyclohexyl] 2-methylprop-2-enoate?

The IUPAC name of 1,1,1,3,3-pentafluoro-3-(1-hydroxycyclohexyl)propane-2,2-diol;1,1,1,3,3-pentafluoro-3-(1-hydroxycyclohexyl)propan-2-one;[1,1,1,3,3-pentafluoro-3-(1-hydroxycyclohexyl)propan-2-yl] 2-methylprop-2-enoate;1-(1,1,3,3,3-pentafluoro-2-hydroxypropyl)cyclohexan-1-ol;[1-(1,1,3,3,3-pentafluoro-2-hydroxypropyl)cyclohexyl] 2-methylprop-2-enoate (CID 159795592) is 1,1,1,3,3-pentafluoro-3-(1-hydroxycyclohexyl)propane-2,2-diol;1,1,1,3,3-pentafluoro-3-(1-hydroxycyclohexyl)propan-2-one;[1,1,1,3,3-pentafluoro-3-(1-hydroxycyclohexyl)propan-2-yl] 2-methylprop-2-enoate;1-(1,1,3,3,3-pentafluoro-2-hydroxypropyl)cyclohexan-1-ol;[1-(1,1,3,3,3-pentafluoro-2-hydroxypropyl)cyclohexyl] 2-methylprop-2-enoate.

What is the SMILES notation for 1,1,1,3,3-pentafluoro-3-(1-hydroxycyclohexyl)propane-2,2-diol;1,1,1,3,3-pentafluoro-3-(1-hydroxycyclohexyl)propan-2-one;[1,1,1,3,3-pentafluoro-3-(1-hydroxycyclohexyl)propan-2-yl] 2-methylprop-2-enoate;1-(1,1,3,3,3-pentafluoro-2-hydroxypropyl)cyclohexan-1-ol;[1-(1,1,3,3,3-pentafluoro-2-hydroxypropyl)cyclohexyl] 2-methylprop-2-enoate?

The canonical SMILES for 1,1,1,3,3-pentafluoro-3-(1-hydroxycyclohexyl)propane-2,2-diol;1,1,1,3,3-pentafluoro-3-(1-hydroxycyclohexyl)propan-2-one;[1,1,1,3,3-pentafluoro-3-(1-hydroxycyclohexyl)propan-2-yl] 2-methylprop-2-enoate;1-(1,1,3,3,3-pentafluoro-2-hydroxypropyl)cyclohexan-1-ol;[1-(1,1,3,3,3-pentafluoro-2-hydroxypropyl)cyclohexyl] 2-methylprop-2-enoate is C=C(C)C(=O)OC(C(F)(F)F)C(F)(F)C1(O)CCCCC1.C=C(C)C(=O)OC1(C(F)(F)C(O)C(F)(F)F)CCCCC1.O=C(C(F)(F)F)C(F)(F)C1(O)CCCCC1.OC(C(F)(F)F)C(F)(F)C1(O)CCCCC1.OC1(C(F)(F)C(O)(O)C(F)(F)F)CCCCC1.

What is the InChIKey of 1,1,1,3,3-pentafluoro-3-(1-hydroxycyclohexyl)propane-2,2-diol;1,1,1,3,3-pentafluoro-3-(1-hydroxycyclohexyl)propan-2-one;[1,1,1,3,3-pentafluoro-3-(1-hydroxycyclohexyl)propan-2-yl] 2-methylprop-2-enoate;1-(1,1,3,3,3-pentafluoro-2-hydroxypropyl)cyclohexan-1-ol;[1-(1,1,3,3,3-pentafluoro-2-hydroxypropyl)cyclohexyl] 2-methylprop-2-enoate?

The InChIKey is NJDABHUIEOUNMU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H17F5O3.C9H13F5O3.C9H13F5O2.C9H11F5O2/c1-8(2)9(19)21-10(13(16,17)18)12(14,15)11(20)6-4-3-5-7-11;1-8(2)9(19)21-11(6-4-3-5-7-11)12(14,15)10(20)13(16,17)18;10-7(11,8(16,17)9(12,13)14)6(15)4-2-1-3-5-6;2*10-8(11,6(15)9(12,13)14)7(16)4-2-1-3-5-7/h2*10,20H,1,3-7H2,2H3;15-17H,1-5H2;6,15-16H,1-5H2;16H,1-5H2.

What are the key properties of 1,1,1,3,3-pentafluoro-3-(1-hydroxycyclohexyl)propane-2,2-diol;1,1,1,3,3-pentafluoro-3-(1-hydroxycyclohexyl)propan-2-one;[1,1,1,3,3-pentafluoro-3-(1-hydroxycyclohexyl)propan-2-yl] 2-methylprop-2-enoate;1-(1,1,3,3,3-pentafluoro-2-hydroxypropyl)cyclohexan-1-ol;[1-(1,1,3,3,3-pentafluoro-2-hydroxypropyl)cyclohexyl] 2-methylprop-2-enoate?

1,1,1,3,3-pentafluoro-3-(1-hydroxycyclohexyl)propane-2,2-diol;1,1,1,3,3-pentafluoro-3-(1-hydroxycyclohexyl)propan-2-one;[1,1,1,3,3-pentafluoro-3-(1-hydroxycyclohexyl)propan-2-yl] 2-methylprop-2-enoate;1-(1,1,3,3,3-pentafluoro-2-hydroxypropyl)cyclohexan-1-ol;[1-(1,1,3,3,3-pentafluoro-2-hydroxypropyl)cyclohexyl] 2-methylprop-2-enoate has a molecular weight of 1391.09 g/mol, XLogP of 12.98, 14 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1,1,3,3-pentafluoro-3-(1-hydroxycyclohexyl)propane-2,2-diol;1,1,1,3,3-pentafluoro-3-(1-hydroxycyclohexyl)propan-2-one;[1,1,1,3,3-pentafluoro-3-(1-hydroxycyclohexyl)propan-2-yl] 2-methylprop-2-enoate;1-(1,1,3,3,3-pentafluoro-2-hydroxypropyl)cyclohexan-1-ol;[1-(1,1,3,3,3-pentafluoro-2-hydroxypropyl)cyclohexyl] 2-methylprop-2-enoate is sourced from PubChem (CID 159795592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).