2,6-ditert-butyl-4-[(1S)-3,3-difluoro-1-piperazin-1-ylpropyl]phenol;hydrochloride

C21H35ClF2N2O — CID 171178262

About 2,6-ditert-butyl-4-[(1S)-3,3-difluoro-1-piperazin-1-ylpropyl]phenol;hydrochloride

2,6-ditert-butyl-4-[(1S)-3,3-difluoro-1-piperazin-1-ylpropyl]phenol;hydrochloride (PubChem CID 171178262) has the molecular formula C21H35ClF2N2O and a molecular weight of 404.97 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[(1S)-3,3-difluoro-1-piperazin-1-ylpropyl]phenol;hydrochloride.

Molecular Properties

• Compound Name: 2,6-ditert-butyl-4-[(1S)-3,3-difluoro-1-piperazin-1-ylpropyl]phenol;hydrochloride
• PubChem CID: 171178262
• Molecular Formula: C21H35ClF2N2O
• Molecular Weight: 404.97 g/mol
• Exact Mass: 404.24
• IUPAC Name: 2,6-ditert-butyl-4-[(1S)-3,3-difluoro-1-piperazin-1-ylpropyl]phenol;hydrochloride
• SMILES: CC(C)(C)c1cc([C@H](CC(F)F)N2CCNCC2)cc(C(C)(C)C)c1O.Cl
• InChI: InChI=1S/C21H34F2N2O.ClH/c1-20(2,3)15-11-14(12-16(19(15)26)21(4,5)6)17(13-18(22)23)25-9-7-24-8-10-25;/h11-12,17-18,24,26H,7-10,13H2,1-6H3;1H/t17-;/m0./s1
• InChIKey: SLLIKTZAYIGRLP-LMOVPXPDSA-N
• XLogP: 5.01
• TPSA: 35.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	404.97
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-[(1S)-3,3-difluoro-1-piperazin-1-ylpropyl]phenol;hydrochloride?

The IUPAC name of 2,6-ditert-butyl-4-[(1S)-3,3-difluoro-1-piperazin-1-ylpropyl]phenol;hydrochloride (CID 171178262) is 2,6-ditert-butyl-4-[(1S)-3,3-difluoro-1-piperazin-1-ylpropyl]phenol;hydrochloride.

What is the SMILES notation for 2,6-ditert-butyl-4-[(1S)-3,3-difluoro-1-piperazin-1-ylpropyl]phenol;hydrochloride?

The canonical SMILES for 2,6-ditert-butyl-4-[(1S)-3,3-difluoro-1-piperazin-1-ylpropyl]phenol;hydrochloride is CC(C)(C)c1cc([C@H](CC(F)F)N2CCNCC2)cc(C(C)(C)C)c1O.Cl.

What is the InChIKey of 2,6-ditert-butyl-4-[(1S)-3,3-difluoro-1-piperazin-1-ylpropyl]phenol;hydrochloride?

The InChIKey is SLLIKTZAYIGRLP-LMOVPXPDSA-N. The full InChI is InChI=1S/C21H34F2N2O.ClH/c1-20(2,3)15-11-14(12-16(19(15)26)21(4,5)6)17(13-18(22)23)25-9-7-24-8-10-25;/h11-12,17-18,24,26H,7-10,13H2,1-6H3;1H/t17-;/m0./s1.

What are the key properties of 2,6-ditert-butyl-4-[(1S)-3,3-difluoro-1-piperazin-1-ylpropyl]phenol;hydrochloride?

2,6-ditert-butyl-4-[(1S)-3,3-difluoro-1-piperazin-1-ylpropyl]phenol;hydrochloride has a molecular weight of 404.97 g/mol, XLogP of 5.01, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-ditert-butyl-4-[(1S)-3,3-difluoro-1-piperazin-1-ylpropyl]phenol;hydrochloride is sourced from PubChem (CID 171178262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).