1-[(1S)-1-anthracen-9-yl-3,3,3-trifluoropropyl]piperazine;dihydrochloride

C21H23Cl2F3N2 — CID 171302274

IUPAC1-[(1S)-1-anthracen-9-yl-3,3,3-trifluoropropyl]piperazine;dihydrochloride
SMILESCl.Cl.FC(F)(F)C[C@@H](c1c2ccccc2cc2ccccc12)N1CCNCC1
InChIInChI=1S/C21H21F3N2.2ClH/c22-21(23,24)14-19(26-11-9-25-10-12-26)20-17-7-3-1-5-15(17)13-16-6-2-4-8-18(16)20;;/h1-8,13,19,25H,9-12,14H2;2*1H/t19-;;/m0../s1
InChIKeyRYUYQUSOJGGFED-TXEPZDRESA-N
MW431.33 g/mol
LogP5.74
Rot. Bonds3

About 1-[(1S)-1-anthracen-9-yl-3,3,3-trifluoropropyl]piperazine;dihydrochloride

1-[(1S)-1-anthracen-9-yl-3,3,3-trifluoropropyl]piperazine;dihydrochloride (PubChem CID 171302274) has the molecular formula C21H23Cl2F3N2 and a molecular weight of 431.33 g/mol. Its IUPAC name is 1-[(1S)-1-anthracen-9-yl-3,3,3-trifluoropropyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1S)-1-anthracen-9-yl-3,3,3-trifluoropropyl]piperazine;dihydrochloride
PubChem CID171302274
Molecular FormulaC21H23Cl2F3N2
Molecular Weight431.33 g/mol
Exact Mass430.12
IUPAC Name1-[(1S)-1-anthracen-9-yl-3,3,3-trifluoropropyl]piperazine;dihydrochloride
SMILESCl.Cl.FC(F)(F)C[C@@H](c1c2ccccc2cc2ccccc12)N1CCNCC1
InChIInChI=1S/C21H21F3N2.2ClH/c22-21(23,24)14-19(26-11-9-25-10-12-26)20-17-7-3-1-5-15(17)13-16-6-2-4-8-18(16)20;;/h1-8,13,19,25H,9-12,14H2;2*1H/t19-;;/m0../s1
InChIKeyRYUYQUSOJGGFED-TXEPZDRESA-N
XLogP5.74
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.33
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 1-[(1S)-1-anthracen-9-yl-3,3,3-trifluoropropyl]piperazine;dihydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(1S)-1-anthracen-9-yl-4,4,4-trifluorobutyl]piperazine;dihydrochloride
CID 171302275
1-[(1S)-1-anthracen-9-yl-2-fluoroethyl]piperazine;hydrochloride
CID 171181642
1-[(1R)-3,3,3-trifluoro-1-(2-methoxynaphthalen-1-yl)propyl]piperazine;hydrochloride
CID 171172510
1-[(1R)-3,3,3-trifluoro-1-phenylpropyl]piperazine;hydrochloride
CID 171172722
1-[(1R)-1-anthracen-9-ylpent-4-enyl]piperazine;dihydrochloride
CID 171284729
1-[(1R)-1-anthracen-9-ylhexyl]piperazine;dihydrochloride
CID 171307227
1-[(1S)-1-anthracen-9-yl-3-methylbut-3-enyl]piperazine;dihydrochloride
CID 171272103
1-[(1S)-1-anthracen-9-ylpent-4-enyl]piperazine;dihydrochloride
CID 171272101
1-[(1R)-3,3,3-trifluoro-1-(2,3,6-trifluorophenyl)propyl]piperazine;dihydrochloride
CID 171303664
1-[(1S)-3,3,3-trifluoro-1-(4-methylnaphthalen-1-yl)propyl]piperazine;hydrochloride
CID 171165950
1-[(1S)-3,3,3-trifluoro-1-(2,3,4,5,6-pentamethylphenyl)propyl]piperazine;hydrochloride
CID 171167302
1-[(1R)-3,3,3-trifluoro-1-(2,3,5,6-tetrafluorophenyl)propyl]piperazine;hydrochloride
CID 171172311

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-anthracen-9-yl-3,3,3-trifluoropropyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1S)-1-anthracen-9-yl-3,3,3-trifluoropropyl]piperazine;dihydrochloride (CID 171302274) is 1-[(1S)-1-anthracen-9-yl-3,3,3-trifluoropropyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1S)-1-anthracen-9-yl-3,3,3-trifluoropropyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1S)-1-anthracen-9-yl-3,3,3-trifluoropropyl]piperazine;dihydrochloride is Cl.Cl.FC(F)(F)C[C@@H](c1c2ccccc2cc2ccccc12)N1CCNCC1.
What is the InChIKey of 1-[(1S)-1-anthracen-9-yl-3,3,3-trifluoropropyl]piperazine;dihydrochloride?
The InChIKey is RYUYQUSOJGGFED-TXEPZDRESA-N. The full InChI is InChI=1S/C21H21F3N2.2ClH/c22-21(23,24)14-19(26-11-9-25-10-12-26)20-17-7-3-1-5-15(17)13-16-6-2-4-8-18(16)20;;/h1-8,13,19,25H,9-12,14H2;2*1H/t19-;;/m0../s1.
What are the key properties of 1-[(1S)-1-anthracen-9-yl-3,3,3-trifluoropropyl]piperazine;dihydrochloride?
1-[(1S)-1-anthracen-9-yl-3,3,3-trifluoropropyl]piperazine;dihydrochloride has a molecular weight of 431.33 g/mol, XLogP of 5.74, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-anthracen-9-yl-3,3,3-trifluoropropyl]piperazine;dihydrochloride is sourced from PubChem (CID 171302274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).