(2S)-3-[4-[2-[4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]-1,1,1-trifluoropropan-2-ol

C21H24ClF3O3 — CID 121289636

About (2S)-3-[4-[2-[4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]-1,1,1-trifluoropropan-2-ol

(2S)-3-[4-[2-[4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]-1,1,1-trifluoropropan-2-ol (PubChem CID 121289636) has the molecular formula C21H24ClF3O3 and a molecular weight of 416.87 g/mol. Its IUPAC name is (2S)-3-[4-[2-[4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

• Compound Name: (2S)-3-[4-[2-[4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]-1,1,1-trifluoropropan-2-ol
• PubChem CID: 121289636
• Molecular Formula: C21H24ClF3O3
• Molecular Weight: 416.87 g/mol
• Exact Mass: 416.14
• IUPAC Name: (2S)-3-[4-[2-[4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]-1,1,1-trifluoropropan-2-ol
• SMILES: CC(C)(c1ccc(OCCCCl)cc1)c1ccc(OC[C@H](O)C(F)(F)F)cc1
• InChI: InChI=1S/C21H24ClF3O3/c1-20(2,15-4-8-17(9-5-15)27-13-3-12-22)16-6-10-18(11-7-16)28-14-19(26)21(23,24)25/h4-11,19,26H,3,12-14H2,1-2H3/t19-/m0/s1
• InChIKey: FWXFZKXTOWEVTR-IBGZPJMESA-N
• XLogP: 5.32
• TPSA: 38.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	416.87
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2S)-3-[4-[2-[4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]-1,1,1-trifluoropropan-2-ol (CID 121289636) is (2S)-3-[4-[2-[4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]-1,1,1-trifluoropropan-2-ol.

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

The canonical SMILES for (2S)-3-[4-[2-[4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]-1,1,1-trifluoropropan-2-ol is CC(C)(c1ccc(OCCCCl)cc1)c1ccc(OC[C@H](O)C(F)(F)F)cc1.

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

The InChIKey is FWXFZKXTOWEVTR-IBGZPJMESA-N. The full InChI is InChI=1S/C21H24ClF3O3/c1-20(2,15-4-8-17(9-5-15)27-13-3-12-22)16-6-10-18(11-7-16)28-14-19(26)21(23,24)25/h4-11,19,26H,3,12-14H2,1-2H3/t19-/m0/s1.

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

(2S)-3-[4-[2-[4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]-1,1,1-trifluoropropan-2-ol has a molecular weight of 416.87 g/mol, XLogP of 5.32, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[4-[2-[4-(3-chloropropoxy)phenyl]propan-2-yl]phenoxy]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 121289636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).