1-[(1R)-3,3-difluoro-1-phenanthren-9-ylpropyl]piperazine;hydrochloride

C21H23ClF2N2 — CID 171177676

IUPAC1-[(1R)-3,3-difluoro-1-phenanthren-9-ylpropyl]piperazine;hydrochloride
SMILESCl.FC(F)C[C@H](c1cc2ccccc2c2ccccc12)N1CCNCC1
InChIInChI=1S/C21H22F2N2.ClH/c22-21(23)14-20(25-11-9-24-10-12-25)19-13-15-5-1-2-6-16(15)17-7-3-4-8-18(17)19;/h1-8,13,20-21,24H,9-12,14H2;1H/t20-;/m1./s1
InChIKeyVRVUXYMOADOYKE-VEIFNGETSA-N
MW376.88 g/mol
LogP5.02
Rot. Bonds4

About 1-[(1R)-3,3-difluoro-1-phenanthren-9-ylpropyl]piperazine;hydrochloride

1-[(1R)-3,3-difluoro-1-phenanthren-9-ylpropyl]piperazine;hydrochloride (PubChem CID 171177676) has the molecular formula C21H23ClF2N2 and a molecular weight of 376.88 g/mol. Its IUPAC name is 1-[(1R)-3,3-difluoro-1-phenanthren-9-ylpropyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-[(1R)-3,3-difluoro-1-phenanthren-9-ylpropyl]piperazine;hydrochloride
PubChem CID171177676
Molecular FormulaC21H23ClF2N2
Molecular Weight376.88 g/mol
Exact Mass376.15
IUPAC Name1-[(1R)-3,3-difluoro-1-phenanthren-9-ylpropyl]piperazine;hydrochloride
SMILESCl.FC(F)C[C@H](c1cc2ccccc2c2ccccc12)N1CCNCC1
InChIInChI=1S/C21H22F2N2.ClH/c22-21(23)14-20(25-11-9-24-10-12-25)19-13-15-5-1-2-6-16(15)17-7-3-4-8-18(17)19;/h1-8,13,20-21,24H,9-12,14H2;1H/t20-;/m1./s1
InChIKeyVRVUXYMOADOYKE-VEIFNGETSA-N
XLogP5.02
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.88
LogP ≤ 55.02
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-[(1R)-3,3-difluoro-1-phenanthren-9-ylpropyl]piperazine
CID 171177675
1-[(1S)-3-fluoro-1-phenanthren-9-ylpropyl]piperazine;hydrochloride
CID 171167260
1-[(1S)-4-methyl-1-phenanthren-9-ylpentyl]piperazine;dihydrochloride
CID 171310434
1-[(1S)-1-phenanthren-9-ylpentyl]piperazine;dihydrochloride
CID 171309540
1-[(1S)-3,3-difluoro-1-(4-methylnaphthalen-1-yl)propyl]piperazine
CID 171180290
1-[(1S)-3,3-difluoro-1-(2-iodophenyl)propyl]piperazine;hydrochloride
CID 171180808
1-[(1R)-3,3-difluoro-1-naphthalen-2-ylpropyl]piperazine;hydrochloride
CID 171175433
1-[(1R)-1-(2-bromophenyl)-3,3-difluoropropyl]piperazine;hydrochloride
CID 171174919
1-[(1R)-3,3-difluoro-1-(2-iodophenyl)propyl]piperazine
CID 171177405
1-[(1S)-1-anthracen-9-yl-2-fluoroethyl]piperazine;hydrochloride
CID 171181642
1-[(1R)-1-(2-chloro-5-fluorophenyl)-3,3-difluoropropyl]piperazine;hydrochloride
CID 171176451
1-[(1R)-1-[2-(difluoromethoxy)phenyl]-3,3-difluoropropyl]piperazine;hydrochloride
CID 171177496

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-3,3-difluoro-1-phenanthren-9-ylpropyl]piperazine;hydrochloride?
The IUPAC name of 1-[(1R)-3,3-difluoro-1-phenanthren-9-ylpropyl]piperazine;hydrochloride (CID 171177676) is 1-[(1R)-3,3-difluoro-1-phenanthren-9-ylpropyl]piperazine;hydrochloride.
What is the SMILES notation for 1-[(1R)-3,3-difluoro-1-phenanthren-9-ylpropyl]piperazine;hydrochloride?
The canonical SMILES for 1-[(1R)-3,3-difluoro-1-phenanthren-9-ylpropyl]piperazine;hydrochloride is Cl.FC(F)C[C@H](c1cc2ccccc2c2ccccc12)N1CCNCC1.
What is the InChIKey of 1-[(1R)-3,3-difluoro-1-phenanthren-9-ylpropyl]piperazine;hydrochloride?
The InChIKey is VRVUXYMOADOYKE-VEIFNGETSA-N. The full InChI is InChI=1S/C21H22F2N2.ClH/c22-21(23)14-20(25-11-9-24-10-12-25)19-13-15-5-1-2-6-16(15)17-7-3-4-8-18(17)19;/h1-8,13,20-21,24H,9-12,14H2;1H/t20-;/m1./s1.
What are the key properties of 1-[(1R)-3,3-difluoro-1-phenanthren-9-ylpropyl]piperazine;hydrochloride?
1-[(1R)-3,3-difluoro-1-phenanthren-9-ylpropyl]piperazine;hydrochloride has a molecular weight of 376.88 g/mol, XLogP of 5.02, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-3,3-difluoro-1-phenanthren-9-ylpropyl]piperazine;hydrochloride is sourced from PubChem (CID 171177676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).