1-[(1S)-3-fluoro-1-phenanthren-9-ylpropyl]piperazine;hydrochloride

C21H24ClFN2 — CID 171167260

IUPAC1-[(1S)-3-fluoro-1-phenanthren-9-ylpropyl]piperazine;hydrochloride
SMILESCl.FCC[C@@H](c1cc2ccccc2c2ccccc12)N1CCNCC1
InChIInChI=1S/C21H23FN2.ClH/c22-10-9-21(24-13-11-23-12-14-24)20-15-16-5-1-2-6-17(16)18-7-3-4-8-19(18)20;/h1-8,15,21,23H,9-14H2;1H/t21-;/m0./s1
InChIKeyAJUBSEBAKJOJCT-BOXHHOBZSA-N
MW358.89 g/mol
LogP4.72
Rot. Bonds4

About 1-[(1S)-3-fluoro-1-phenanthren-9-ylpropyl]piperazine;hydrochloride

1-[(1S)-3-fluoro-1-phenanthren-9-ylpropyl]piperazine;hydrochloride (PubChem CID 171167260) has the molecular formula C21H24ClFN2 and a molecular weight of 358.89 g/mol. Its IUPAC name is 1-[(1S)-3-fluoro-1-phenanthren-9-ylpropyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-[(1S)-3-fluoro-1-phenanthren-9-ylpropyl]piperazine;hydrochloride
PubChem CID171167260
Molecular FormulaC21H24ClFN2
Molecular Weight358.89 g/mol
Exact Mass358.16
IUPAC Name1-[(1S)-3-fluoro-1-phenanthren-9-ylpropyl]piperazine;hydrochloride
SMILESCl.FCC[C@@H](c1cc2ccccc2c2ccccc12)N1CCNCC1
InChIInChI=1S/C21H23FN2.ClH/c22-10-9-21(24-13-11-23-12-14-24)20-15-16-5-1-2-6-17(16)18-7-3-4-8-19(18)20;/h1-8,15,21,23H,9-14H2;1H/t21-;/m0./s1
InChIKeyAJUBSEBAKJOJCT-BOXHHOBZSA-N
XLogP4.72
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.89
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

1-[(1S)-4-methyl-1-phenanthren-9-ylpentyl]piperazine;dihydrochloride
CID 171310434
1-[(1S)-1-phenanthren-9-ylpentyl]piperazine;dihydrochloride
CID 171309540
1-[(1R)-3,3-difluoro-1-phenanthren-9-ylpropyl]piperazine;hydrochloride
CID 171177676
1-[(1R)-3,3-difluoro-1-phenanthren-9-ylpropyl]piperazine
CID 171177675
1-[(1R)-3-fluoro-1-(2-fluorophenyl)propyl]piperazine;hydrochloride
CID 171168334
1-[(1S)-1-anthracen-9-yl-2-fluoroethyl]piperazine;hydrochloride
CID 171181642
1-[(1R)-3-fluoro-1-(2-iodophenyl)propyl]piperazine
CID 171172200
1-[(1R)-3-fluoro-1-phenylpropyl]piperazine;hydrochloride
CID 171172730
1-[(1S)-1-anthracen-9-yl-4,4,4-trifluorobutyl]piperazine;dihydrochloride
CID 171302275
1-[(1S)-3-fluoro-1-[2-(trifluoromethoxy)phenyl]propyl]piperazine;hydrochloride
CID 171166620
1-[(1R)-1-(2-ethoxyphenyl)-3-fluoropropyl]piperazine;hydrochloride
CID 171169097
1-[(1S)-1-(4-bromo-2-fluorophenyl)-3-fluoropropyl]piperazine
CID 171163112

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-3-fluoro-1-phenanthren-9-ylpropyl]piperazine;hydrochloride?
The IUPAC name of 1-[(1S)-3-fluoro-1-phenanthren-9-ylpropyl]piperazine;hydrochloride (CID 171167260) is 1-[(1S)-3-fluoro-1-phenanthren-9-ylpropyl]piperazine;hydrochloride.
What is the SMILES notation for 1-[(1S)-3-fluoro-1-phenanthren-9-ylpropyl]piperazine;hydrochloride?
The canonical SMILES for 1-[(1S)-3-fluoro-1-phenanthren-9-ylpropyl]piperazine;hydrochloride is Cl.FCC[C@@H](c1cc2ccccc2c2ccccc12)N1CCNCC1.
What is the InChIKey of 1-[(1S)-3-fluoro-1-phenanthren-9-ylpropyl]piperazine;hydrochloride?
The InChIKey is AJUBSEBAKJOJCT-BOXHHOBZSA-N. The full InChI is InChI=1S/C21H23FN2.ClH/c22-10-9-21(24-13-11-23-12-14-24)20-15-16-5-1-2-6-17(16)18-7-3-4-8-19(18)20;/h1-8,15,21,23H,9-14H2;1H/t21-;/m0./s1.
What are the key properties of 1-[(1S)-3-fluoro-1-phenanthren-9-ylpropyl]piperazine;hydrochloride?
1-[(1S)-3-fluoro-1-phenanthren-9-ylpropyl]piperazine;hydrochloride has a molecular weight of 358.89 g/mol, XLogP of 4.72, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-3-fluoro-1-phenanthren-9-ylpropyl]piperazine;hydrochloride is sourced from PubChem (CID 171167260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).