2,6-ditert-butyl-4-[(1S)-2-fluoro-1-piperazin-1-ylethyl]phenol;hydrochloride

C20H34ClFN2O — CID 171181654

IUPAC2,6-ditert-butyl-4-[(1S)-2-fluoro-1-piperazin-1-ylethyl]phenol;hydrochloride
SMILESCC(C)(C)c1cc([C@@H](CF)N2CCNCC2)cc(C(C)(C)C)c1O.Cl
InChIInChI=1S/C20H33FN2O.ClH/c1-19(2,3)15-11-14(12-16(18(15)24)20(4,5)6)17(13-21)23-9-7-22-8-10-23;/h11-12,17,22,24H,7-10,13H2,1-6H3;1H/t17-;/m1./s1
InChIKeyDBBNJDQOQIWWDP-UNTBIKODSA-N
MW372.96 g/mol
LogP4.32
Rot. Bonds3

About 2,6-ditert-butyl-4-[(1S)-2-fluoro-1-piperazin-1-ylethyl]phenol;hydrochloride

2,6-ditert-butyl-4-[(1S)-2-fluoro-1-piperazin-1-ylethyl]phenol;hydrochloride (PubChem CID 171181654) has the molecular formula C20H34ClFN2O and a molecular weight of 372.96 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[(1S)-2-fluoro-1-piperazin-1-ylethyl]phenol;hydrochloride.

Molecular Properties

Compound Name2,6-ditert-butyl-4-[(1S)-2-fluoro-1-piperazin-1-ylethyl]phenol;hydrochloride
PubChem CID171181654
Molecular FormulaC20H34ClFN2O
Molecular Weight372.96 g/mol
Exact Mass372.23
IUPAC Name2,6-ditert-butyl-4-[(1S)-2-fluoro-1-piperazin-1-ylethyl]phenol;hydrochloride
SMILESCC(C)(C)c1cc([C@@H](CF)N2CCNCC2)cc(C(C)(C)C)c1O.Cl
InChIInChI=1S/C20H33FN2O.ClH/c1-19(2,3)15-11-14(12-16(18(15)24)20(4,5)6)17(13-21)23-9-7-22-8-10-23;/h11-12,17,22,24H,7-10,13H2,1-6H3;1H/t17-;/m1./s1
InChIKeyDBBNJDQOQIWWDP-UNTBIKODSA-N
XLogP4.32
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.96
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2,6-ditert-butyl-4-[(1S)-2-fluoro-1-piperazin-1-ylethyl]phenol;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,6-ditert-butyl-4-[(1R)-2-fluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171272262
2,6-ditert-butyl-4-[(1S)-3,3-difluoro-1-piperazin-1-ylpropyl]phenol;hydrochloride
CID 171178262
2,6-ditert-butyl-4-[(1S)-3-hydroxy-1-piperazin-1-ylpropyl]phenol;hydrochloride
CID 171189370
2,6-ditert-butyl-4-[(1R)-3-hydroxy-1-piperazin-1-ylpropyl]phenol;hydrochloride
CID 171188960
2,6-ditert-butyl-4-[(1S)-4-methyl-1-piperazin-1-ylpentyl]phenol
CID 171309829
2,6-dibromo-4-[(1S)-2-fluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171286553
2,6-ditert-butyl-4-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]phenol
CID 171272285
4-[(1R)-2-fluoro-1-piperazin-1-ylethyl]-2,6-dimethoxyphenol;dihydrochloride
CID 171273772
1-[(1R)-1-(4-tert-butylphenyl)-2-fluoroethyl]piperazine;hydrochloride
CID 171182372
4-[(1R)-2-fluoro-1-piperazin-1-ylethyl]-2,6-dimethoxyphenol
CID 171182345
2-bromo-4-[(1R)-2-fluoro-1-piperazin-1-ylethyl]-6-methoxyphenol;dihydrochloride
CID 171278511
1-[(1S)-1-(3,5-dimethoxyphenyl)-2-fluoroethyl]piperazine;dihydrochloride
CID 171286292

Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-[(1S)-2-fluoro-1-piperazin-1-ylethyl]phenol;hydrochloride?
The IUPAC name of 2,6-ditert-butyl-4-[(1S)-2-fluoro-1-piperazin-1-ylethyl]phenol;hydrochloride (CID 171181654) is 2,6-ditert-butyl-4-[(1S)-2-fluoro-1-piperazin-1-ylethyl]phenol;hydrochloride.
What is the SMILES notation for 2,6-ditert-butyl-4-[(1S)-2-fluoro-1-piperazin-1-ylethyl]phenol;hydrochloride?
The canonical SMILES for 2,6-ditert-butyl-4-[(1S)-2-fluoro-1-piperazin-1-ylethyl]phenol;hydrochloride is CC(C)(C)c1cc([C@@H](CF)N2CCNCC2)cc(C(C)(C)C)c1O.Cl.
What is the InChIKey of 2,6-ditert-butyl-4-[(1S)-2-fluoro-1-piperazin-1-ylethyl]phenol;hydrochloride?
The InChIKey is DBBNJDQOQIWWDP-UNTBIKODSA-N. The full InChI is InChI=1S/C20H33FN2O.ClH/c1-19(2,3)15-11-14(12-16(18(15)24)20(4,5)6)17(13-21)23-9-7-22-8-10-23;/h11-12,17,22,24H,7-10,13H2,1-6H3;1H/t17-;/m1./s1.
What are the key properties of 2,6-ditert-butyl-4-[(1S)-2-fluoro-1-piperazin-1-ylethyl]phenol;hydrochloride?
2,6-ditert-butyl-4-[(1S)-2-fluoro-1-piperazin-1-ylethyl]phenol;hydrochloride has a molecular weight of 372.96 g/mol, XLogP of 4.32, 3 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)-2-fluoro-1-piperazin-1-ylethyl]phenol;hydrochloride is sourced from PubChem (CID 171181654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).