2-fluoro-3-methyl-6-[(1R)-1-piperazin-1-ylbutyl]phenol;dihydrochloride

C15H25Cl2FN2O — CID 171300383

IUPAC2-fluoro-3-methyl-6-[(1R)-1-piperazin-1-ylbutyl]phenol;dihydrochloride
SMILESCCC[C@H](c1ccc(C)c(F)c1O)N1CCNCC1.Cl.Cl
InChIInChI=1S/C15H23FN2O.2ClH/c1-3-4-13(18-9-7-17-8-10-18)12-6-5-11(2)14(16)15(12)19;;/h5-6,13,17,19H,3-4,7-10H2,1-2H3;2*1H/t13-;;/m1../s1
InChIKeyYJLAJVHKUKERRL-FFXKMJQXSA-N
MW339.28 g/mol
LogP3.43
Rot. Bonds4

About 2-fluoro-3-methyl-6-[(1R)-1-piperazin-1-ylbutyl]phenol;dihydrochloride

2-fluoro-3-methyl-6-[(1R)-1-piperazin-1-ylbutyl]phenol;dihydrochloride (PubChem CID 171300383) has the molecular formula C15H25Cl2FN2O and a molecular weight of 339.28 g/mol. Its IUPAC name is 2-fluoro-3-methyl-6-[(1R)-1-piperazin-1-ylbutyl]phenol;dihydrochloride.

Molecular Properties

Compound Name2-fluoro-3-methyl-6-[(1R)-1-piperazin-1-ylbutyl]phenol;dihydrochloride
PubChem CID171300383
Molecular FormulaC15H25Cl2FN2O
Molecular Weight339.28 g/mol
Exact Mass338.13
IUPAC Name2-fluoro-3-methyl-6-[(1R)-1-piperazin-1-ylbutyl]phenol;dihydrochloride
SMILESCCC[C@H](c1ccc(C)c(F)c1O)N1CCNCC1.Cl.Cl
InChIInChI=1S/C15H23FN2O.2ClH/c1-3-4-13(18-9-7-17-8-10-18)12-6-5-11(2)14(16)15(12)19;;/h5-6,13,17,19H,3-4,7-10H2,1-2H3;2*1H/t13-;;/m1../s1
InChIKeyYJLAJVHKUKERRL-FFXKMJQXSA-N
XLogP3.43
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.28
LogP ≤ 53.43
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-methyl-6-[(1R)-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171294452
2-fluoro-6-[(1S)-1-piperazin-1-ylbutyl]phenol;hydrochloride
CID 171162750
2-bromo-3-fluoro-6-[(1S)-1-piperazin-1-ylbutyl]phenol
CID 171298103
6-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]-2-fluoro-3-methylphenol
CID 171297905
3-[(1R)-1-piperazin-1-ylbutyl]benzene-1,2-diol;dihydrochloride
CID 171287330
3-fluoro-4-[(1S)-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171273298
(3S)-3-(2,3-difluoro-4-methylphenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171174730
1-[(1R)-1-(2,6-difluoro-3-methylphenyl)butyl]piperazine;hydrochloride
CID 171171970
1-[(1R)-1-(2,3,4-trifluorophenyl)butyl]piperazine
CID 171170223
3-[(1R)-1-piperazin-1-ylbutyl]benzene-1,2-diol
CID 171287329
2-bromo-3-chloro-6-[(1R)-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171300783
1-[(1S)-1-(2,4-dimethylphenyl)butyl]piperazine;dihydrochloride
CID 171282259

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-methyl-6-[(1R)-1-piperazin-1-ylbutyl]phenol;dihydrochloride?
The IUPAC name of 2-fluoro-3-methyl-6-[(1R)-1-piperazin-1-ylbutyl]phenol;dihydrochloride (CID 171300383) is 2-fluoro-3-methyl-6-[(1R)-1-piperazin-1-ylbutyl]phenol;dihydrochloride.
What is the SMILES notation for 2-fluoro-3-methyl-6-[(1R)-1-piperazin-1-ylbutyl]phenol;dihydrochloride?
The canonical SMILES for 2-fluoro-3-methyl-6-[(1R)-1-piperazin-1-ylbutyl]phenol;dihydrochloride is CCC[C@H](c1ccc(C)c(F)c1O)N1CCNCC1.Cl.Cl.
What is the InChIKey of 2-fluoro-3-methyl-6-[(1R)-1-piperazin-1-ylbutyl]phenol;dihydrochloride?
The InChIKey is YJLAJVHKUKERRL-FFXKMJQXSA-N. The full InChI is InChI=1S/C15H23FN2O.2ClH/c1-3-4-13(18-9-7-17-8-10-18)12-6-5-11(2)14(16)15(12)19;;/h5-6,13,17,19H,3-4,7-10H2,1-2H3;2*1H/t13-;;/m1../s1.
What are the key properties of 2-fluoro-3-methyl-6-[(1R)-1-piperazin-1-ylbutyl]phenol;dihydrochloride?
2-fluoro-3-methyl-6-[(1R)-1-piperazin-1-ylbutyl]phenol;dihydrochloride has a molecular weight of 339.28 g/mol, XLogP of 3.43, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-methyl-6-[(1R)-1-piperazin-1-ylbutyl]phenol;dihydrochloride is sourced from PubChem (CID 171300383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).