(3S)-3-(3-bromo-4-fluorophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride

C13H19BrClFN2O — CID 171174200

IUPAC(3S)-3-(3-bromo-4-fluorophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
SMILESCl.OCC[C@@H](c1ccc(F)c(Br)c1)N1CCNCC1
InChIInChI=1S/C13H18BrFN2O.ClH/c14-11-9-10(1-2-12(11)15)13(3-8-18)17-6-4-16-5-7-17;/h1-2,9,13,16,18H,3-8H2;1H/t13-;/m0./s1
InChIKeyKFBZFEBXNHWZSN-ZOWNYOTGSA-N
MW353.66 g/mol
LogP2.34
Rot. Bonds4

About (3S)-3-(3-bromo-4-fluorophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride

(3S)-3-(3-bromo-4-fluorophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride (PubChem CID 171174200) has the molecular formula C13H19BrClFN2O and a molecular weight of 353.66 g/mol. Its IUPAC name is (3S)-3-(3-bromo-4-fluorophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride.

Molecular Properties

Compound Name(3S)-3-(3-bromo-4-fluorophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
PubChem CID171174200
Molecular FormulaC13H19BrClFN2O
Molecular Weight353.66 g/mol
Exact Mass352.04
IUPAC Name(3S)-3-(3-bromo-4-fluorophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
SMILESCl.OCC[C@@H](c1ccc(F)c(Br)c1)N1CCNCC1
InChIInChI=1S/C13H18BrFN2O.ClH/c14-11-9-10(1-2-12(11)15)13(3-8-18)17-6-4-16-5-7-17;/h1-2,9,13,16,18H,3-8H2;1H/t13-;/m0./s1
InChIKeyKFBZFEBXNHWZSN-ZOWNYOTGSA-N
XLogP2.34
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.66
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-3-(3,4-dibromophenyl)-3-piperazin-1-ylpropan-1-ol
CID 171189757
1-[(1R)-1-(3-bromo-4-fluorophenyl)-2-fluoroethyl]piperazine;dihydrochloride
CID 171274621
1-[(1S)-1-(3-bromo-4-fluorophenyl)-4,4,4-trifluorobutyl]piperazine
CID 171163352
(3R)-3-(4-fluorophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171173429
1-[(1S)-1-(3-bromo-4-fluorophenyl)-3-methylbutyl]piperazine;hydrochloride
CID 171163329
2-fluoro-5-[(1R)-3-hydroxy-1-piperazin-1-ylpropyl]benzonitrile;hydrochloride
CID 171189217
1-[(1R)-1-(3-bromo-4-fluorophenyl)-2-cyclopropylethyl]piperazine;dihydrochloride
CID 171287262
(3S)-3-(3-bromo-4-methoxyphenyl)-3-piperazin-1-ylpropan-1-ol
CID 171189570
1-[(1R)-1-(3-bromo-4-fluorophenyl)but-3-enyl]piperazine
CID 171168658
(3R)-3-(3-fluoro-4-methoxyphenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171173484
4-[(1S)-3-hydroxy-1-piperazin-1-ylpropyl]benzene-1,2-diol;hydrochloride
CID 171189404
(4R)-4-(4-fluoro-3-methylphenyl)-4-piperazin-1-ylbutan-1-ol;hydrochloride
CID 171173568

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(3-bromo-4-fluorophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride?
The IUPAC name of (3S)-3-(3-bromo-4-fluorophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride (CID 171174200) is (3S)-3-(3-bromo-4-fluorophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride.
What is the SMILES notation for (3S)-3-(3-bromo-4-fluorophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride?
The canonical SMILES for (3S)-3-(3-bromo-4-fluorophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride is Cl.OCC[C@@H](c1ccc(F)c(Br)c1)N1CCNCC1.
What is the InChIKey of (3S)-3-(3-bromo-4-fluorophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride?
The InChIKey is KFBZFEBXNHWZSN-ZOWNYOTGSA-N. The full InChI is InChI=1S/C13H18BrFN2O.ClH/c14-11-9-10(1-2-12(11)15)13(3-8-18)17-6-4-16-5-7-17;/h1-2,9,13,16,18H,3-8H2;1H/t13-;/m0./s1.
What are the key properties of (3S)-3-(3-bromo-4-fluorophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride?
(3S)-3-(3-bromo-4-fluorophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride has a molecular weight of 353.66 g/mol, XLogP of 2.34, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(3-bromo-4-fluorophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride is sourced from PubChem (CID 171174200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).