2-fluoro-4-methyl-6-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride

C17H27Cl2FN2O2 — CID 171298220

IUPAC2-fluoro-4-methyl-6-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride
SMILESCc1cc(F)c(O)c([C@H](C2CCOCC2)N2CCNCC2)c1.Cl.Cl
InChIInChI=1S/C17H25FN2O2.2ClH/c1-12-10-14(17(21)15(18)11-12)16(13-2-8-22-9-3-13)20-6-4-19-5-7-20;;/h10-11,13,16,19,21H,2-9H2,1H3;2*1H/t16-;;/m0../s1
InChIKeyAALOQSANDAJGLY-SQKCAUCHSA-N
MW381.32 g/mol
LogP3.06
Rot. Bonds3

About 2-fluoro-4-methyl-6-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride

2-fluoro-4-methyl-6-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride (PubChem CID 171298220) has the molecular formula C17H27Cl2FN2O2 and a molecular weight of 381.32 g/mol. Its IUPAC name is 2-fluoro-4-methyl-6-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride.

Molecular Properties

Compound Name2-fluoro-4-methyl-6-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride
PubChem CID171298220
Molecular FormulaC17H27Cl2FN2O2
Molecular Weight381.32 g/mol
Exact Mass380.14
IUPAC Name2-fluoro-4-methyl-6-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride
SMILESCc1cc(F)c(O)c([C@H](C2CCOCC2)N2CCNCC2)c1.Cl.Cl
InChIInChI=1S/C17H25FN2O2.2ClH/c1-12-10-14(17(21)15(18)11-12)16(13-2-8-22-9-3-13)20-6-4-19-5-7-20;;/h10-11,13,16,19,21H,2-9H2,1H3;2*1H/t16-;;/m0../s1
InChIKeyAALOQSANDAJGLY-SQKCAUCHSA-N
XLogP3.06
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.32
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(R)-(2-fluoro-4-methylphenyl)-(oxan-4-yl)methyl]piperazine
CID 171287989
2-fluoro-4-nitro-6-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol
CID 171299018
2-amino-4-fluoro-6-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol
CID 171298379
2-bromo-4-fluoro-6-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol
CID 171300618
1-[(R)-(3,5-dimethylphenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride
CID 171288161
1-[(S)-oxan-4-yl-(2,4,6-trimethylphenyl)methyl]piperazine;dihydrochloride
CID 171277967
2-[(1R)-2-cyclopropyl-1-piperazin-1-ylethyl]-6-fluoro-4-methylphenol;dihydrochloride
CID 171300705
2,4-dibromo-6-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride
CID 171284788
2-bromo-4-methoxy-6-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride
CID 171301219
1-[(S)-(5-chloro-2-fluorophenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride
CID 171275464
2-chloro-3-fluoro-6-[(R)-oxan-4-yl(piperazin-1-yl)methyl]phenol
CID 171300298
1-[(S)-(2-fluoro-4,5-dimethoxyphenyl)-(oxan-4-yl)methyl]piperazine;dihydrochloride
CID 171282763

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-methyl-6-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride?
The IUPAC name of 2-fluoro-4-methyl-6-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride (CID 171298220) is 2-fluoro-4-methyl-6-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride.
What is the SMILES notation for 2-fluoro-4-methyl-6-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride?
The canonical SMILES for 2-fluoro-4-methyl-6-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride is Cc1cc(F)c(O)c([C@H](C2CCOCC2)N2CCNCC2)c1.Cl.Cl.
What is the InChIKey of 2-fluoro-4-methyl-6-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride?
The InChIKey is AALOQSANDAJGLY-SQKCAUCHSA-N. The full InChI is InChI=1S/C17H25FN2O2.2ClH/c1-12-10-14(17(21)15(18)11-12)16(13-2-8-22-9-3-13)20-6-4-19-5-7-20;;/h10-11,13,16,19,21H,2-9H2,1H3;2*1H/t16-;;/m0../s1.
What are the key properties of 2-fluoro-4-methyl-6-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride?
2-fluoro-4-methyl-6-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride has a molecular weight of 381.32 g/mol, XLogP of 3.06, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-methyl-6-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol;dihydrochloride is sourced from PubChem (CID 171298220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).