1-[(R)-[2-bromo-5-(trifluoromethyl)phenyl]-cyclobutylmethyl]piperazine;dihydrochloride

C16H22BrCl2F3N2 — CID 171291596

IUPAC1-[(R)-[2-bromo-5-(trifluoromethyl)phenyl]-cyclobutylmethyl]piperazine;dihydrochloride
SMILESCl.Cl.FC(F)(F)c1ccc(Br)c([C@@H](C2CCC2)N2CCNCC2)c1
InChIInChI=1S/C16H20BrF3N2.2ClH/c17-14-5-4-12(16(18,19)20)10-13(14)15(11-2-1-3-11)22-8-6-21-7-9-22;;/h4-5,10-11,15,21H,1-3,6-9H2;2*1H/t15-;;/m1../s1
InChIKeyQKUSUMMQNANHCK-QCUBGVIVSA-N
MW450.17 g/mol
LogP5.06
Rot. Bonds3

About 1-[(R)-[2-bromo-5-(trifluoromethyl)phenyl]-cyclobutylmethyl]piperazine;dihydrochloride

1-[(R)-[2-bromo-5-(trifluoromethyl)phenyl]-cyclobutylmethyl]piperazine;dihydrochloride (PubChem CID 171291596) has the molecular formula C16H22BrCl2F3N2 and a molecular weight of 450.17 g/mol. Its IUPAC name is 1-[(R)-[2-bromo-5-(trifluoromethyl)phenyl]-cyclobutylmethyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(R)-[2-bromo-5-(trifluoromethyl)phenyl]-cyclobutylmethyl]piperazine;dihydrochloride
PubChem CID171291596
Molecular FormulaC16H22BrCl2F3N2
Molecular Weight450.17 g/mol
Exact Mass448.03
IUPAC Name1-[(R)-[2-bromo-5-(trifluoromethyl)phenyl]-cyclobutylmethyl]piperazine;dihydrochloride
SMILESCl.Cl.FC(F)(F)c1ccc(Br)c([C@@H](C2CCC2)N2CCNCC2)c1
InChIInChI=1S/C16H20BrF3N2.2ClH/c17-14-5-4-12(16(18,19)20)10-13(14)15(11-2-1-3-11)22-8-6-21-7-9-22;;/h4-5,10-11,15,21H,1-3,6-9H2;2*1H/t15-;;/m1../s1
InChIKeyQKUSUMMQNANHCK-QCUBGVIVSA-N
XLogP5.06
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.17
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(S)-[2-bromo-5-(trifluoromethyl)phenyl]-cyclohexylmethyl]piperazine;dihydrochloride
CID 171278973
1-[(R)-cyclobutyl-[2-fluoro-5-(trifluoromethyl)phenyl]methyl]piperazine;dihydrochloride
CID 171292751
1-[(S)-cyclobutyl-[2-fluoro-5-(trifluoromethyl)phenyl]methyl]piperazine
CID 171180538
1-[(R)-[2-chloro-5-(trifluoromethyl)phenyl]-cyclopentylmethyl]piperazine;dihydrochloride
CID 171292778
1-[(S)-cyclobutyl-[2-methoxy-4-(trifluoromethyl)phenyl]methyl]piperazine;hydrochloride
CID 171181597
1-[(R)-[2-chloro-5-(trifluoromethyl)phenyl]-cyclohexylmethyl]piperazine;hydrochloride
CID 171171751
1-[(R)-cyclopentyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]piperazine;dihydrochloride
CID 171291687
1-[(R)-cyclopentyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]piperazine;hydrochloride
CID 171170667
1-[(R)-(2-bromo-5-chlorophenyl)-cyclobutylmethyl]piperazine;dihydrochloride
CID 171289352
1-[(S)-cyclobutyl-[2-methoxy-4-(trifluoromethyl)phenyl]methyl]piperazine
CID 171181596
2-[(S)-cyclohexyl(piperazin-1-yl)methyl]-4-(trifluoromethyl)phenol
CID 171299054
1-[(S)-[2,4-bis(trifluoromethyl)phenyl]-cyclohexylmethyl]piperazine;dihydrochloride
CID 171280552

Frequently Asked Questions

What is the IUPAC name of 1-[(R)-[2-bromo-5-(trifluoromethyl)phenyl]-cyclobutylmethyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(R)-[2-bromo-5-(trifluoromethyl)phenyl]-cyclobutylmethyl]piperazine;dihydrochloride (CID 171291596) is 1-[(R)-[2-bromo-5-(trifluoromethyl)phenyl]-cyclobutylmethyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(R)-[2-bromo-5-(trifluoromethyl)phenyl]-cyclobutylmethyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(R)-[2-bromo-5-(trifluoromethyl)phenyl]-cyclobutylmethyl]piperazine;dihydrochloride is Cl.Cl.FC(F)(F)c1ccc(Br)c([C@@H](C2CCC2)N2CCNCC2)c1.
What is the InChIKey of 1-[(R)-[2-bromo-5-(trifluoromethyl)phenyl]-cyclobutylmethyl]piperazine;dihydrochloride?
The InChIKey is QKUSUMMQNANHCK-QCUBGVIVSA-N. The full InChI is InChI=1S/C16H20BrF3N2.2ClH/c17-14-5-4-12(16(18,19)20)10-13(14)15(11-2-1-3-11)22-8-6-21-7-9-22;;/h4-5,10-11,15,21H,1-3,6-9H2;2*1H/t15-;;/m1../s1.
What are the key properties of 1-[(R)-[2-bromo-5-(trifluoromethyl)phenyl]-cyclobutylmethyl]piperazine;dihydrochloride?
1-[(R)-[2-bromo-5-(trifluoromethyl)phenyl]-cyclobutylmethyl]piperazine;dihydrochloride has a molecular weight of 450.17 g/mol, XLogP of 5.06, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(R)-[2-bromo-5-(trifluoromethyl)phenyl]-cyclobutylmethyl]piperazine;dihydrochloride is sourced from PubChem (CID 171291596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).