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

C14H22ClFN2O2 — CID 171167951

IUPAC2-[(1S)-3-fluoro-1-piperazin-1-ylpropyl]-3-methoxyphenol;hydrochloride
SMILESCOc1cccc(O)c1[C@H](CCF)N1CCNCC1.Cl
InChIInChI=1S/C14H21FN2O2.ClH/c1-19-13-4-2-3-12(18)14(13)11(5-6-15)17-9-7-16-8-10-17;/h2-4,11,16,18H,5-10H2,1H3;1H/t11-;/m0./s1
InChIKeyGPOVXYMKOXIFKG-MERQFXBCSA-N
MW304.79 g/mol
LogP2.13
Rot. Bonds5

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

2-[(1S)-3-fluoro-1-piperazin-1-ylpropyl]-3-methoxyphenol;hydrochloride (PubChem CID 171167951) has the molecular formula C14H22ClFN2O2 and a molecular weight of 304.79 g/mol. Its IUPAC name is 2-[(1S)-3-fluoro-1-piperazin-1-ylpropyl]-3-methoxyphenol;hydrochloride.

Molecular Properties

Compound Name2-[(1S)-3-fluoro-1-piperazin-1-ylpropyl]-3-methoxyphenol;hydrochloride
PubChem CID171167951
Molecular FormulaC14H22ClFN2O2
Molecular Weight304.79 g/mol
Exact Mass304.14
IUPAC Name2-[(1S)-3-fluoro-1-piperazin-1-ylpropyl]-3-methoxyphenol;hydrochloride
SMILESCOc1cccc(O)c1[C@H](CCF)N1CCNCC1.Cl
InChIInChI=1S/C14H21FN2O2.ClH/c1-19-13-4-2-3-12(18)14(13)11(5-6-15)17-9-7-16-8-10-17;/h2-4,11,16,18H,5-10H2,1H3;1H/t11-;/m0./s1
InChIKeyGPOVXYMKOXIFKG-MERQFXBCSA-N
XLogP2.13
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.79
LogP ≤ 52.13
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

3-methoxy-2-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol
CID 171167936
1-[(1S)-1-(2,6-dimethoxyphenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride
CID 171302479
(3S)-3-(2,6-dimethoxyphenyl)-3-piperazin-1-ylpropan-1-ol
CID 171189484
1-[(1S)-1-(2,3-dimethoxyphenyl)-3-fluoropropyl]piperazine;hydrochloride
CID 171163017
4-[(1S)-3-fluoro-1-piperazin-1-ylpropyl]-2-methoxyphenol;hydrochloride
CID 171163905
3-methoxy-2-[(1S)-2-methyl-1-piperazin-1-ylbutyl]phenol
CID 171305702
1-[(1R)-1-(2,3-dimethoxyphenyl)-3-fluoropropyl]piperazine
CID 171168476
1-[(1R)-3-fluoro-1-(2-fluoro-3-methoxyphenyl)propyl]piperazine
CID 171170313
1-[(1S)-4,4,4-trifluoro-1-(2-fluoro-6-methoxyphenyl)butyl]piperazine;hydrochloride
CID 171166860
1-[(1R)-2-fluoro-1-(2-fluoro-6-methoxyphenyl)ethyl]piperazine
CID 171182666
1-[(1S)-1-(2,6-dimethylphenyl)-3-fluoropropyl]piperazine
CID 171164269
2-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-3-methoxyphenol;dihydrochloride
CID 171284148

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-3-fluoro-1-piperazin-1-ylpropyl]-3-methoxyphenol;hydrochloride?
The IUPAC name of 2-[(1S)-3-fluoro-1-piperazin-1-ylpropyl]-3-methoxyphenol;hydrochloride (CID 171167951) is 2-[(1S)-3-fluoro-1-piperazin-1-ylpropyl]-3-methoxyphenol;hydrochloride.
What is the SMILES notation for 2-[(1S)-3-fluoro-1-piperazin-1-ylpropyl]-3-methoxyphenol;hydrochloride?
The canonical SMILES for 2-[(1S)-3-fluoro-1-piperazin-1-ylpropyl]-3-methoxyphenol;hydrochloride is COc1cccc(O)c1[C@H](CCF)N1CCNCC1.Cl.
What is the InChIKey of 2-[(1S)-3-fluoro-1-piperazin-1-ylpropyl]-3-methoxyphenol;hydrochloride?
The InChIKey is GPOVXYMKOXIFKG-MERQFXBCSA-N. The full InChI is InChI=1S/C14H21FN2O2.ClH/c1-19-13-4-2-3-12(18)14(13)11(5-6-15)17-9-7-16-8-10-17;/h2-4,11,16,18H,5-10H2,1H3;1H/t11-;/m0./s1.
What are the key properties of 2-[(1S)-3-fluoro-1-piperazin-1-ylpropyl]-3-methoxyphenol;hydrochloride?
2-[(1S)-3-fluoro-1-piperazin-1-ylpropyl]-3-methoxyphenol;hydrochloride has a molecular weight of 304.79 g/mol, XLogP of 2.13, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-3-fluoro-1-piperazin-1-ylpropyl]-3-methoxyphenol;hydrochloride is sourced from PubChem (CID 171167951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).