4-bromo-2-[(1S)-3-fluoro-1-piperazin-1-ylpropyl]-6-methoxyphenol;hydrochloride

C14H21BrClFN2O2 — CID 171167280

IUPAC4-bromo-2-[(1S)-3-fluoro-1-piperazin-1-ylpropyl]-6-methoxyphenol;hydrochloride
SMILESCOc1cc(Br)cc([C@H](CCF)N2CCNCC2)c1O.Cl
InChIInChI=1S/C14H20BrFN2O2.ClH/c1-20-13-9-10(15)8-11(14(13)19)12(2-3-16)18-6-4-17-5-7-18;/h8-9,12,17,19H,2-7H2,1H3;1H/t12-;/m0./s1
InChIKeyFUQMLSKDAWPKQM-YDALLXLXSA-N
MW383.69 g/mol
LogP2.89
Rot. Bonds5

About 4-bromo-2-[(1S)-3-fluoro-1-piperazin-1-ylpropyl]-6-methoxyphenol;hydrochloride

4-bromo-2-[(1S)-3-fluoro-1-piperazin-1-ylpropyl]-6-methoxyphenol;hydrochloride (PubChem CID 171167280) has the molecular formula C14H21BrClFN2O2 and a molecular weight of 383.69 g/mol. Its IUPAC name is 4-bromo-2-[(1S)-3-fluoro-1-piperazin-1-ylpropyl]-6-methoxyphenol;hydrochloride.

Molecular Properties

Compound Name4-bromo-2-[(1S)-3-fluoro-1-piperazin-1-ylpropyl]-6-methoxyphenol;hydrochloride
PubChem CID171167280
Molecular FormulaC14H21BrClFN2O2
Molecular Weight383.69 g/mol
Exact Mass382.05
IUPAC Name4-bromo-2-[(1S)-3-fluoro-1-piperazin-1-ylpropyl]-6-methoxyphenol;hydrochloride
SMILESCOc1cc(Br)cc([C@H](CCF)N2CCNCC2)c1O.Cl
InChIInChI=1S/C14H20BrFN2O2.ClH/c1-20-13-9-10(15)8-11(14(13)19)12(2-3-16)18-6-4-17-5-7-18;/h8-9,12,17,19H,2-7H2,1H3;1H/t12-;/m0./s1
InChIKeyFUQMLSKDAWPKQM-YDALLXLXSA-N
XLogP2.89
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.69
LogP ≤ 52.89
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

4-bromo-2-methoxy-6-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol
CID 171172565
(3S)-3-(5-bromo-2-hydroxy-3-methoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306332
4-bromo-2-methoxy-6-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;hydrochloride
CID 171181082
2,3-dibromo-4-[(1S)-2-fluoro-1-piperazin-1-ylethyl]-6-methoxyphenol;dihydrochloride
CID 171296298
4-bromo-2-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-6-methoxyphenol
CID 171282056
4-[(1R)-3-fluoro-1-piperazin-1-ylpropyl]-3-methoxyphenol;hydrochloride
CID 171168741
4-[(1R)-2-fluoro-1-piperazin-1-ylethyl]-2,6-dimethoxyphenol;dihydrochloride
CID 171273772
2-bromo-4-[(1R)-2-fluoro-1-piperazin-1-ylethyl]-6-methoxyphenol;dihydrochloride
CID 171278511
4-bromo-2-methoxy-6-[(1R)-1-piperazin-1-ylprop-2-enyl]phenol
CID 171294673
2,4-dibromo-6-[(1S)-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171272164
4-bromo-2-fluoro-6-[(1R)-2-fluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171297846
4-[(1R)-2-fluoro-1-piperazin-1-ylethyl]-2,6-dimethoxyphenol
CID 171182345

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[(1S)-3-fluoro-1-piperazin-1-ylpropyl]-6-methoxyphenol;hydrochloride?
The IUPAC name of 4-bromo-2-[(1S)-3-fluoro-1-piperazin-1-ylpropyl]-6-methoxyphenol;hydrochloride (CID 171167280) is 4-bromo-2-[(1S)-3-fluoro-1-piperazin-1-ylpropyl]-6-methoxyphenol;hydrochloride.
What is the SMILES notation for 4-bromo-2-[(1S)-3-fluoro-1-piperazin-1-ylpropyl]-6-methoxyphenol;hydrochloride?
The canonical SMILES for 4-bromo-2-[(1S)-3-fluoro-1-piperazin-1-ylpropyl]-6-methoxyphenol;hydrochloride is COc1cc(Br)cc([C@H](CCF)N2CCNCC2)c1O.Cl.
What is the InChIKey of 4-bromo-2-[(1S)-3-fluoro-1-piperazin-1-ylpropyl]-6-methoxyphenol;hydrochloride?
The InChIKey is FUQMLSKDAWPKQM-YDALLXLXSA-N. The full InChI is InChI=1S/C14H20BrFN2O2.ClH/c1-20-13-9-10(15)8-11(14(13)19)12(2-3-16)18-6-4-17-5-7-18;/h8-9,12,17,19H,2-7H2,1H3;1H/t12-;/m0./s1.
What are the key properties of 4-bromo-2-[(1S)-3-fluoro-1-piperazin-1-ylpropyl]-6-methoxyphenol;hydrochloride?
4-bromo-2-[(1S)-3-fluoro-1-piperazin-1-ylpropyl]-6-methoxyphenol;hydrochloride has a molecular weight of 383.69 g/mol, XLogP of 2.89, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(1S)-3-fluoro-1-piperazin-1-ylpropyl]-6-methoxyphenol;hydrochloride is sourced from PubChem (CID 171167280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).