2-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-4-fluorophenol

C15H23FN2O — CID 171162985

IUPAC2-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-4-fluorophenol
SMILESCC(C)(C)[C@@H](c1cc(F)ccc1O)N1CCNCC1
InChIInChI=1S/C15H23FN2O/c1-15(2,3)14(18-8-6-17-7-9-18)12-10-11(16)4-5-13(12)19/h4-5,10,14,17,19H,6-9H2,1-3H3/t14-/m1/s1
InChIKeyRJPZWPQEHFEORI-CQSZACIVSA-N
MW266.36 g/mol
LogP2.52
Rot. Bonds2

About 2-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-4-fluorophenol

2-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-4-fluorophenol (PubChem CID 171162985) has the molecular formula C15H23FN2O and a molecular weight of 266.36 g/mol. Its IUPAC name is 2-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-4-fluorophenol.

Molecular Properties

Compound Name2-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-4-fluorophenol
PubChem CID171162985
Molecular FormulaC15H23FN2O
Molecular Weight266.36 g/mol
Exact Mass266.18
IUPAC Name2-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-4-fluorophenol
SMILESCC(C)(C)[C@@H](c1cc(F)ccc1O)N1CCNCC1
InChIInChI=1S/C15H23FN2O/c1-15(2,3)14(18-8-6-17-7-9-18)12-10-11(16)4-5-13(12)19/h4-5,10,14,17,19H,6-9H2,1-3H3/t14-/m1/s1
InChIKeyRJPZWPQEHFEORI-CQSZACIVSA-N
XLogP2.52
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.36
LogP ≤ 52.52
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-[(1R)-2,2-dimethyl-1-piperazin-1-ylpropyl]-4-fluorophenol;hydrochloride
CID 171168266
4-fluoro-2-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;hydrochloride
CID 171175019
1-[(1S)-1-(4-fluoro-2-methylphenyl)-2,2-dimethylpropyl]piperazine
CID 171163582
4-bromo-2-[(1R)-2,2-dimethyl-1-piperazin-1-ylpropyl]phenol
CID 171285517
1-[(1S)-1-(2-bromo-5-fluorophenyl)-2,2-dimethylpropyl]piperazine;hydrochloride
CID 171163782
2-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-4-fluoro-6-methylphenol;hydrochloride
CID 171164807
1-[(1R)-1-[4-fluoro-2-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]piperazine;hydrochloride
CID 171171459
2-bromo-6-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-4-fluorophenol
CID 171298149
4-[(1R)-2,2-dimethyl-1-piperazin-1-ylpropyl]-2-fluorophenol;hydrochloride
CID 171168105
4-fluoro-2-[(1S)-3-methyl-1-piperazin-1-ylbutyl]phenol
CID 171162803
1-[(1S)-1-(2,3-difluoro-4-methylphenyl)-2,2-dimethylpropyl]piperazine
CID 171166689
4-fluoro-2-[(1R)-1-piperazin-1-ylprop-2-enyl]phenol
CID 171168152

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-4-fluorophenol?
The IUPAC name of 2-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-4-fluorophenol (CID 171162985) is 2-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-4-fluorophenol.
What is the SMILES notation for 2-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-4-fluorophenol?
The canonical SMILES for 2-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-4-fluorophenol is CC(C)(C)[C@@H](c1cc(F)ccc1O)N1CCNCC1.
What is the InChIKey of 2-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-4-fluorophenol?
The InChIKey is RJPZWPQEHFEORI-CQSZACIVSA-N. The full InChI is InChI=1S/C15H23FN2O/c1-15(2,3)14(18-8-6-17-7-9-18)12-10-11(16)4-5-13(12)19/h4-5,10,14,17,19H,6-9H2,1-3H3/t14-/m1/s1.
What are the key properties of 2-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-4-fluorophenol?
2-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-4-fluorophenol has a molecular weight of 266.36 g/mol, XLogP of 2.52, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-4-fluorophenol is sourced from PubChem (CID 171162985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).