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

C21H35ClF2N2O — CID 171179265

IUPAC2,4-ditert-butyl-6-[(1S)-3,3-difluoro-1-piperazin-1-ylpropyl]phenol;hydrochloride
SMILESCC(C)(C)c1cc([C@H](CC(F)F)N2CCNCC2)c(O)c(C(C)(C)C)c1.Cl
InChIInChI=1S/C21H34F2N2O.ClH/c1-20(2,3)14-11-15(19(26)16(12-14)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
InChIKeyUCOVFSKUOOQTMD-LMOVPXPDSA-N
MW404.97 g/mol
LogP5.01
Rot. Bonds4

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

2,4-ditert-butyl-6-[(1S)-3,3-difluoro-1-piperazin-1-ylpropyl]phenol;hydrochloride (PubChem CID 171179265) has the molecular formula C21H35ClF2N2O and a molecular weight of 404.97 g/mol. Its IUPAC name is 2,4-ditert-butyl-6-[(1S)-3,3-difluoro-1-piperazin-1-ylpropyl]phenol;hydrochloride.

Molecular Properties

Compound Name2,4-ditert-butyl-6-[(1S)-3,3-difluoro-1-piperazin-1-ylpropyl]phenol;hydrochloride
PubChem CID171179265
Molecular FormulaC21H35ClF2N2O
Molecular Weight404.97 g/mol
Exact Mass404.24
IUPAC Name2,4-ditert-butyl-6-[(1S)-3,3-difluoro-1-piperazin-1-ylpropyl]phenol;hydrochloride
SMILESCC(C)(C)c1cc([C@H](CC(F)F)N2CCNCC2)c(O)c(C(C)(C)C)c1.Cl
InChIInChI=1S/C21H34F2N2O.ClH/c1-20(2,3)14-11-15(19(26)16(12-14)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
InChIKeyUCOVFSKUOOQTMD-LMOVPXPDSA-N
XLogP5.01
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.97
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2,6-ditert-butyl-4-[(1S)-3,3-difluoro-1-piperazin-1-ylpropyl]phenol;hydrochloride
CID 171178262
(3R)-3-(3,5-ditert-butyl-2-hydroxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306669
2,4-ditert-butyl-6-[(1R)-1-piperazin-1-ylhexyl]phenol;dihydrochloride
CID 171307577
2,4-ditert-butyl-6-[(1S)-1-piperazin-1-ylbut-3-enyl]phenol
CID 171275319
2,4-ditert-butyl-6-[(1S)-1-piperazin-1-ylhexyl]phenol
CID 171308873
2,4-ditert-butyl-6-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]phenol;dihydrochloride
CID 171275342
2,6-ditert-butyl-4-[(1R)-2-fluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171272262
2,6-ditert-butyl-4-[(1S)-2-fluoro-1-piperazin-1-ylethyl]phenol;hydrochloride
CID 171181654
2-[(1S)-3,3-difluoro-1-piperazin-1-ylpropyl]benzene-1,4-diol
CID 171178775
4-bromo-3-[(1S)-3,3-difluoro-1-piperazin-1-ylpropyl]phenol
CID 171179142
2,6-ditert-butyl-4-[(1S)-4-methyl-1-piperazin-1-ylpentyl]phenol
CID 171309829
2,6-ditert-butyl-4-[(1S)-3-hydroxy-1-piperazin-1-ylpropyl]phenol;hydrochloride
CID 171189370

Frequently Asked Questions

What is the IUPAC name of 2,4-ditert-butyl-6-[(1S)-3,3-difluoro-1-piperazin-1-ylpropyl]phenol;hydrochloride?
The IUPAC name of 2,4-ditert-butyl-6-[(1S)-3,3-difluoro-1-piperazin-1-ylpropyl]phenol;hydrochloride (CID 171179265) is 2,4-ditert-butyl-6-[(1S)-3,3-difluoro-1-piperazin-1-ylpropyl]phenol;hydrochloride.
What is the SMILES notation for 2,4-ditert-butyl-6-[(1S)-3,3-difluoro-1-piperazin-1-ylpropyl]phenol;hydrochloride?
The canonical SMILES for 2,4-ditert-butyl-6-[(1S)-3,3-difluoro-1-piperazin-1-ylpropyl]phenol;hydrochloride is CC(C)(C)c1cc([C@H](CC(F)F)N2CCNCC2)c(O)c(C(C)(C)C)c1.Cl.
What is the InChIKey of 2,4-ditert-butyl-6-[(1S)-3,3-difluoro-1-piperazin-1-ylpropyl]phenol;hydrochloride?
The InChIKey is UCOVFSKUOOQTMD-LMOVPXPDSA-N. The full InChI is InChI=1S/C21H34F2N2O.ClH/c1-20(2,3)14-11-15(19(26)16(12-14)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 2,4-ditert-butyl-6-[(1S)-3,3-difluoro-1-piperazin-1-ylpropyl]phenol;hydrochloride?
2,4-ditert-butyl-6-[(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 2,4-ditert-butyl-6-[(1S)-3,3-difluoro-1-piperazin-1-ylpropyl]phenol;hydrochloride is sourced from PubChem (CID 171179265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).