1-[4-[2-[4-(2,3,3-trifluoropropoxy)phenyl]propan-2-yl]phenoxy]butan-2-ol

C22H27F3O3 — CID 159432650

About 1-[4-[2-[4-(2,3,3-trifluoropropoxy)phenyl]propan-2-yl]phenoxy]butan-2-ol

1-[4-[2-[4-(2,3,3-trifluoropropoxy)phenyl]propan-2-yl]phenoxy]butan-2-ol (PubChem CID 159432650) has the molecular formula C22H27F3O3 and a molecular weight of 396.45 g/mol. Its IUPAC name is 1-[4-[2-[4-(2,3,3-trifluoropropoxy)phenyl]propan-2-yl]phenoxy]butan-2-ol.

Molecular Properties

• Compound Name: 1-[4-[2-[4-(2,3,3-trifluoropropoxy)phenyl]propan-2-yl]phenoxy]butan-2-ol
• PubChem CID: 159432650
• Molecular Formula: C22H27F3O3
• Molecular Weight: 396.45 g/mol
• Exact Mass: 396.19
• IUPAC Name: 1-[4-[2-[4-(2,3,3-trifluoropropoxy)phenyl]propan-2-yl]phenoxy]butan-2-ol
• SMILES: CCC(O)COc1ccc(C(C)(C)c2ccc(OCC(F)C(F)F)cc2)cc1
• InChI: InChI=1S/C22H27F3O3/c1-4-17(26)13-27-18-9-5-15(6-10-18)22(2,3)16-7-11-19(12-8-16)28-14-20(23)21(24)25/h5-12,17,20-21,26H,4,13-14H2,1-3H3
• InChIKey: VXQJXUOJZSRIHX-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 38.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	396.45
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[4-(2,3,3-trifluoropropoxy)phenyl]propan-2-yl]phenoxy]butan-2-ol?

The IUPAC name of 1-[4-[2-[4-(2,3,3-trifluoropropoxy)phenyl]propan-2-yl]phenoxy]butan-2-ol (CID 159432650) is 1-[4-[2-[4-(2,3,3-trifluoropropoxy)phenyl]propan-2-yl]phenoxy]butan-2-ol.

What is the SMILES notation for 1-[4-[2-[4-(2,3,3-trifluoropropoxy)phenyl]propan-2-yl]phenoxy]butan-2-ol?

The canonical SMILES for 1-[4-[2-[4-(2,3,3-trifluoropropoxy)phenyl]propan-2-yl]phenoxy]butan-2-ol is CCC(O)COc1ccc(C(C)(C)c2ccc(OCC(F)C(F)F)cc2)cc1.

What is the InChIKey of 1-[4-[2-[4-(2,3,3-trifluoropropoxy)phenyl]propan-2-yl]phenoxy]butan-2-ol?

The InChIKey is VXQJXUOJZSRIHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F3O3/c1-4-17(26)13-27-18-9-5-15(6-10-18)22(2,3)16-7-11-19(12-8-16)28-14-20(23)21(24)25/h5-12,17,20-21,26H,4,13-14H2,1-3H3.

What are the key properties of 1-[4-[2-[4-(2,3,3-trifluoropropoxy)phenyl]propan-2-yl]phenoxy]butan-2-ol?

1-[4-[2-[4-(2,3,3-trifluoropropoxy)phenyl]propan-2-yl]phenoxy]butan-2-ol has a molecular weight of 396.45 g/mol, XLogP of 5.14, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-[4-(2,3,3-trifluoropropoxy)phenyl]propan-2-yl]phenoxy]butan-2-ol is sourced from PubChem (CID 159432650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).