(3S)-3-(5-fluoro-2-methylphenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride

C14H22ClFN2O — CID 171174303

IUPAC(3S)-3-(5-fluoro-2-methylphenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
SMILESCc1ccc(F)cc1[C@H](CCO)N1CCNCC1.Cl
InChIInChI=1S/C14H21FN2O.ClH/c1-11-2-3-12(15)10-13(11)14(4-9-18)17-7-5-16-6-8-17;/h2-3,10,14,16,18H,4-9H2,1H3;1H/t14-;/m0./s1
InChIKeyMRBURLWJXGCTRI-UQKRIMTDSA-N
MW288.79 g/mol
LogP1.88
Rot. Bonds4

About (3S)-3-(5-fluoro-2-methylphenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride

(3S)-3-(5-fluoro-2-methylphenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride (PubChem CID 171174303) has the molecular formula C14H22ClFN2O and a molecular weight of 288.79 g/mol. Its IUPAC name is (3S)-3-(5-fluoro-2-methylphenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride.

Molecular Properties

Compound Name(3S)-3-(5-fluoro-2-methylphenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
PubChem CID171174303
Molecular FormulaC14H22ClFN2O
Molecular Weight288.79 g/mol
Exact Mass288.14
IUPAC Name(3S)-3-(5-fluoro-2-methylphenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
SMILESCc1ccc(F)cc1[C@H](CCO)N1CCNCC1.Cl
InChIInChI=1S/C14H21FN2O.ClH/c1-11-2-3-12(15)10-13(11)14(4-9-18)17-7-5-16-6-8-17;/h2-3,10,14,16,18H,4-9H2,1H3;1H/t14-;/m0./s1
InChIKeyMRBURLWJXGCTRI-UQKRIMTDSA-N
XLogP1.88
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 ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(1S)-4,4,4-trifluoro-1-(5-fluoro-2-methylphenyl)butyl]piperazine;dihydrochloride
CID 171302665
(3R)-3-(2,5-dimethylphenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171189349
1-[(1R)-1-(5-fluoro-2-methylphenyl)pentyl]piperazine;dihydrochloride
CID 171307766
1-[(1R)-4,4,4-trifluoro-1-(5-fluoro-2-methylphenyl)butyl]piperazine
CID 171169673
1-[(1S)-4,4,4-trifluoro-1-(5-fluoro-2-methylphenyl)butyl]piperazine
CID 171164341
(3S)-3-(2,3-difluoro-4-methylphenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171174730
(3R)-3-(4-fluorophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171173429
(4R)-4-(2-chloro-5-fluorophenyl)-4-piperazin-1-ylbutan-1-ol
CID 171173625
(3S)-3-(2,4-dimethylphenyl)-3-piperazin-1-ylpropan-1-ol
CID 95459507
(3S)-3-(2-fluorophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171174180
(2R)-2-(2,5-difluorophenyl)-2-piperazin-1-ylethanol;hydrochloride
CID 171174342
(2R)-2-(2,5-dimethylphenyl)-2-piperazin-1-ylethanol;hydrochloride
CID 171183677

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(5-fluoro-2-methylphenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride?
The IUPAC name of (3S)-3-(5-fluoro-2-methylphenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride (CID 171174303) is (3S)-3-(5-fluoro-2-methylphenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride.
What is the SMILES notation for (3S)-3-(5-fluoro-2-methylphenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride?
The canonical SMILES for (3S)-3-(5-fluoro-2-methylphenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride is Cc1ccc(F)cc1[C@H](CCO)N1CCNCC1.Cl.
What is the InChIKey of (3S)-3-(5-fluoro-2-methylphenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride?
The InChIKey is MRBURLWJXGCTRI-UQKRIMTDSA-N. The full InChI is InChI=1S/C14H21FN2O.ClH/c1-11-2-3-12(15)10-13(11)14(4-9-18)17-7-5-16-6-8-17;/h2-3,10,14,16,18H,4-9H2,1H3;1H/t14-;/m0./s1.
What are the key properties of (3S)-3-(5-fluoro-2-methylphenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride?
(3S)-3-(5-fluoro-2-methylphenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride has a molecular weight of 288.79 g/mol, XLogP of 1.88, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(5-fluoro-2-methylphenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride is sourced from PubChem (CID 171174303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).