2-fluoro-6-[(1S)-1-piperazin-1-ylbutyl]phenol;hydrochloride

C14H22ClFN2O — CID 171162750

IUPAC2-fluoro-6-[(1S)-1-piperazin-1-ylbutyl]phenol;hydrochloride
SMILESCCC[C@@H](c1cccc(F)c1O)N1CCNCC1.Cl
InChIInChI=1S/C14H21FN2O.ClH/c1-2-4-13(17-9-7-16-8-10-17)11-5-3-6-12(15)14(11)18;/h3,5-6,13,16,18H,2,4,7-10H2,1H3;1H/t13-;/m0./s1
InChIKeyRYAXHOXJAPBXOG-ZOWNYOTGSA-N
MW288.79 g/mol
LogP2.70
Rot. Bonds4

About 2-fluoro-6-[(1S)-1-piperazin-1-ylbutyl]phenol;hydrochloride

2-fluoro-6-[(1S)-1-piperazin-1-ylbutyl]phenol;hydrochloride (PubChem CID 171162750) has the molecular formula C14H22ClFN2O and a molecular weight of 288.79 g/mol. Its IUPAC name is 2-fluoro-6-[(1S)-1-piperazin-1-ylbutyl]phenol;hydrochloride.

Molecular Properties

Compound Name2-fluoro-6-[(1S)-1-piperazin-1-ylbutyl]phenol;hydrochloride
PubChem CID171162750
Molecular FormulaC14H22ClFN2O
Molecular Weight288.79 g/mol
Exact Mass288.14
IUPAC Name2-fluoro-6-[(1S)-1-piperazin-1-ylbutyl]phenol;hydrochloride
SMILESCCC[C@@H](c1cccc(F)c1O)N1CCNCC1.Cl
InChIInChI=1S/C14H21FN2O.ClH/c1-2-4-13(17-9-7-16-8-10-17)11-5-3-6-12(15)14(11)18;/h3,5-6,13,16,18H,2,4,7-10H2,1H3;1H/t13-;/m0./s1
InChIKeyRYAXHOXJAPBXOG-ZOWNYOTGSA-N
XLogP2.70
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.79
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-fluoro-6-[(1S)-1-piperazin-1-ylbutyl]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-fluoro-6-[(1R)-1-piperazin-1-ylpentyl]phenol;dihydrochloride
CID 171307332
2-fluoro-6-[(1R)-1-piperazin-1-ylhexyl]phenol;dihydrochloride
CID 171307333
2-fluoro-6-[(1R)-1-piperazin-1-ylpentyl]phenol
CID 171168188
2-fluoro-6-[(1R)-3-hydroxy-1-piperazin-1-ylpropyl]phenol;hydrochloride
CID 171173408
3-[(1R)-1-piperazin-1-ylbutyl]benzene-1,2-diol;dihydrochloride
CID 171287330
3-[(1R)-1-piperazin-1-ylbutyl]benzene-1,2-diol
CID 171287329
2-methyl-6-[(1R)-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171294452
1-[(1R)-1-(2,3-difluorophenyl)butyl]piperazine
CID 171169482
1-[(1R)-1-(3-fluoro-2-methoxyphenyl)butyl]piperazine;dihydrochloride
CID 171287847
2-[(1R)-1-piperazin-1-ylbutyl]-6-(trifluoromethoxy)phenol;dihydrochloride
CID 171301823
2-fluoro-3-methyl-6-[(1R)-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171300383
2-fluoro-6-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol;dihydrochloride
CID 171302352

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-6-[(1S)-1-piperazin-1-ylbutyl]phenol;hydrochloride?
The IUPAC name of 2-fluoro-6-[(1S)-1-piperazin-1-ylbutyl]phenol;hydrochloride (CID 171162750) is 2-fluoro-6-[(1S)-1-piperazin-1-ylbutyl]phenol;hydrochloride.
What is the SMILES notation for 2-fluoro-6-[(1S)-1-piperazin-1-ylbutyl]phenol;hydrochloride?
The canonical SMILES for 2-fluoro-6-[(1S)-1-piperazin-1-ylbutyl]phenol;hydrochloride is CCC[C@@H](c1cccc(F)c1O)N1CCNCC1.Cl.
What is the InChIKey of 2-fluoro-6-[(1S)-1-piperazin-1-ylbutyl]phenol;hydrochloride?
The InChIKey is RYAXHOXJAPBXOG-ZOWNYOTGSA-N. The full InChI is InChI=1S/C14H21FN2O.ClH/c1-2-4-13(17-9-7-16-8-10-17)11-5-3-6-12(15)14(11)18;/h3,5-6,13,16,18H,2,4,7-10H2,1H3;1H/t13-;/m0./s1.
What are the key properties of 2-fluoro-6-[(1S)-1-piperazin-1-ylbutyl]phenol;hydrochloride?
2-fluoro-6-[(1S)-1-piperazin-1-ylbutyl]phenol;hydrochloride has a molecular weight of 288.79 g/mol, XLogP of 2.70, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-6-[(1S)-1-piperazin-1-ylbutyl]phenol;hydrochloride is sourced from PubChem (CID 171162750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).