1-[(1S)-1-anthracen-9-yl-4,4,4-trifluorobutyl]piperazine;dihydrochloride

C22H25Cl2F3N2 — CID 171302275

IUPAC1-[(1S)-1-anthracen-9-yl-4,4,4-trifluorobutyl]piperazine;dihydrochloride
SMILESCl.Cl.FC(F)(F)CC[C@@H](c1c2ccccc2cc2ccccc12)N1CCNCC1
InChIInChI=1S/C22H23F3N2.2ClH/c23-22(24,25)10-9-20(27-13-11-26-12-14-27)21-18-7-3-1-5-16(18)15-17-6-2-4-8-19(17)21;;/h1-8,15,20,26H,9-14H2;2*1H/t20-;;/m0../s1
InChIKeyKUVDEHIGYXQCJV-FJSYBICCSA-N
MW445.36 g/mol
LogP6.13
Rot. Bonds4

About 1-[(1S)-1-anthracen-9-yl-4,4,4-trifluorobutyl]piperazine;dihydrochloride

1-[(1S)-1-anthracen-9-yl-4,4,4-trifluorobutyl]piperazine;dihydrochloride (PubChem CID 171302275) has the molecular formula C22H25Cl2F3N2 and a molecular weight of 445.36 g/mol. Its IUPAC name is 1-[(1S)-1-anthracen-9-yl-4,4,4-trifluorobutyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1S)-1-anthracen-9-yl-4,4,4-trifluorobutyl]piperazine;dihydrochloride
PubChem CID171302275
Molecular FormulaC22H25Cl2F3N2
Molecular Weight445.36 g/mol
Exact Mass444.13
IUPAC Name1-[(1S)-1-anthracen-9-yl-4,4,4-trifluorobutyl]piperazine;dihydrochloride
SMILESCl.Cl.FC(F)(F)CC[C@@H](c1c2ccccc2cc2ccccc12)N1CCNCC1
InChIInChI=1S/C22H23F3N2.2ClH/c23-22(24,25)10-9-20(27-13-11-26-12-14-27)21-18-7-3-1-5-16(18)15-17-6-2-4-8-19(17)21;;/h1-8,15,20,26H,9-14H2;2*1H/t20-;;/m0../s1
InChIKeyKUVDEHIGYXQCJV-FJSYBICCSA-N
XLogP6.13
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.36
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(1S)-1-anthracen-9-yl-3,3,3-trifluoropropyl]piperazine;dihydrochloride
CID 171302274
1-[(1S)-1-anthracen-9-yl-2-fluoroethyl]piperazine;hydrochloride
CID 171181642
1-[(1R)-1-anthracen-9-ylhexyl]piperazine;dihydrochloride
CID 171307227
1-[(1S)-1-anthracen-9-ylpent-4-enyl]piperazine;dihydrochloride
CID 171272101
1-[(1R)-1-anthracen-9-ylpent-4-enyl]piperazine;dihydrochloride
CID 171284729
1-[(1R)-4,4,4-trifluoro-1-naphthalen-2-ylbutyl]piperazine;hydrochloride
CID 171168796
1-[(1S)-1-anthracen-9-yl-3-methylbut-3-enyl]piperazine;dihydrochloride
CID 171272103
1-[(1S)-1-(2,6-dimethoxyphenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride
CID 171302479
1-[(1R)-3,3,3-trifluoro-1-(2-methoxynaphthalen-1-yl)propyl]piperazine;hydrochloride
CID 171172510
2-chloro-3-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]quinoline;dihydrochloride
CID 171303153
1-[(1S)-4,4,4-trifluoro-1-(2,3,6-trichlorophenyl)butyl]piperazine;hydrochloride
CID 171167220
1-[(1S)-1-(2-bromophenyl)-4,4,4-trifluorobutyl]piperazine;hydrochloride
CID 171162714

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-anthracen-9-yl-4,4,4-trifluorobutyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1S)-1-anthracen-9-yl-4,4,4-trifluorobutyl]piperazine;dihydrochloride (CID 171302275) is 1-[(1S)-1-anthracen-9-yl-4,4,4-trifluorobutyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1S)-1-anthracen-9-yl-4,4,4-trifluorobutyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1S)-1-anthracen-9-yl-4,4,4-trifluorobutyl]piperazine;dihydrochloride is Cl.Cl.FC(F)(F)CC[C@@H](c1c2ccccc2cc2ccccc12)N1CCNCC1.
What is the InChIKey of 1-[(1S)-1-anthracen-9-yl-4,4,4-trifluorobutyl]piperazine;dihydrochloride?
The InChIKey is KUVDEHIGYXQCJV-FJSYBICCSA-N. The full InChI is InChI=1S/C22H23F3N2.2ClH/c23-22(24,25)10-9-20(27-13-11-26-12-14-27)21-18-7-3-1-5-16(18)15-17-6-2-4-8-19(17)21;;/h1-8,15,20,26H,9-14H2;2*1H/t20-;;/m0../s1.
What are the key properties of 1-[(1S)-1-anthracen-9-yl-4,4,4-trifluorobutyl]piperazine;dihydrochloride?
1-[(1S)-1-anthracen-9-yl-4,4,4-trifluorobutyl]piperazine;dihydrochloride has a molecular weight of 445.36 g/mol, XLogP of 6.13, 4 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-4,4,4-trifluorobutyl]piperazine;dihydrochloride is sourced from PubChem (CID 171302275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).