1-[(S)-[2-bromo-5-(trifluoromethyl)phenyl]-cyclohexylmethyl]piperazine;dihydrochloride

C18H26BrCl2F3N2 — CID 171278973

IUPAC1-[(S)-[2-bromo-5-(trifluoromethyl)phenyl]-cyclohexylmethyl]piperazine;dihydrochloride
SMILESCl.Cl.FC(F)(F)c1ccc(Br)c([C@H](C2CCCCC2)N2CCNCC2)c1
InChIInChI=1S/C18H24BrF3N2.2ClH/c19-16-7-6-14(18(20,21)22)12-15(16)17(13-4-2-1-3-5-13)24-10-8-23-9-11-24;;/h6-7,12-13,17,23H,1-5,8-11H2;2*1H/t17-;;/m0../s1
InChIKeyBYOWADKMJUYJMG-RMRYJAPISA-N
MW478.22 g/mol
LogP5.84
Rot. Bonds3

About 1-[(S)-[2-bromo-5-(trifluoromethyl)phenyl]-cyclohexylmethyl]piperazine;dihydrochloride

1-[(S)-[2-bromo-5-(trifluoromethyl)phenyl]-cyclohexylmethyl]piperazine;dihydrochloride (PubChem CID 171278973) has the molecular formula C18H26BrCl2F3N2 and a molecular weight of 478.22 g/mol. Its IUPAC name is 1-[(S)-[2-bromo-5-(trifluoromethyl)phenyl]-cyclohexylmethyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(S)-[2-bromo-5-(trifluoromethyl)phenyl]-cyclohexylmethyl]piperazine;dihydrochloride
PubChem CID171278973
Molecular FormulaC18H26BrCl2F3N2
Molecular Weight478.22 g/mol
Exact Mass476.06
IUPAC Name1-[(S)-[2-bromo-5-(trifluoromethyl)phenyl]-cyclohexylmethyl]piperazine;dihydrochloride
SMILESCl.Cl.FC(F)(F)c1ccc(Br)c([C@H](C2CCCCC2)N2CCNCC2)c1
InChIInChI=1S/C18H24BrF3N2.2ClH/c19-16-7-6-14(18(20,21)22)12-15(16)17(13-4-2-1-3-5-13)24-10-8-23-9-11-24;;/h6-7,12-13,17,23H,1-5,8-11H2;2*1H/t17-;;/m0../s1
InChIKeyBYOWADKMJUYJMG-RMRYJAPISA-N
XLogP5.84
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.22
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(R)-[2-bromo-5-(trifluoromethyl)phenyl]-cyclobutylmethyl]piperazine;dihydrochloride
CID 171291596
1-[(R)-[2-chloro-5-(trifluoromethyl)phenyl]-cyclohexylmethyl]piperazine;hydrochloride
CID 171171751
1-[(R)-[2-chloro-5-(trifluoromethyl)phenyl]-cyclopentylmethyl]piperazine;dihydrochloride
CID 171292778
2-[(S)-cyclohexyl(piperazin-1-yl)methyl]-4-(trifluoromethyl)phenol
CID 171299054
1-[(S)-[2,4-bis(trifluoromethyl)phenyl]-cyclohexylmethyl]piperazine;dihydrochloride
CID 171280552
1-[(R)-(2-bromo-5-fluorophenyl)-cyclohexylmethyl]piperazine;dihydrochloride
CID 171288497
1-[(R)-cyclobutyl-[2-fluoro-5-(trifluoromethyl)phenyl]methyl]piperazine;dihydrochloride
CID 171292751
1-[(S)-cyclohexyl-[2-fluoro-4-(trifluoromethyl)phenyl]methyl]piperazine
CID 171165291
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-[(S)-cyclohexyl-[2-methoxy-4-(trifluoromethyl)phenyl]methyl]piperazine;hydrochloride
CID 171167987
1-[(S)-cyclobutyl-[2-fluoro-5-(trifluoromethyl)phenyl]methyl]piperazine
CID 171180538

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-[2-bromo-5-(trifluoromethyl)phenyl]-cyclohexylmethyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(S)-[2-bromo-5-(trifluoromethyl)phenyl]-cyclohexylmethyl]piperazine;dihydrochloride (CID 171278973) is 1-[(S)-[2-bromo-5-(trifluoromethyl)phenyl]-cyclohexylmethyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(S)-[2-bromo-5-(trifluoromethyl)phenyl]-cyclohexylmethyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(S)-[2-bromo-5-(trifluoromethyl)phenyl]-cyclohexylmethyl]piperazine;dihydrochloride is Cl.Cl.FC(F)(F)c1ccc(Br)c([C@H](C2CCCCC2)N2CCNCC2)c1.
What is the InChIKey of 1-[(S)-[2-bromo-5-(trifluoromethyl)phenyl]-cyclohexylmethyl]piperazine;dihydrochloride?
The InChIKey is BYOWADKMJUYJMG-RMRYJAPISA-N. The full InChI is InChI=1S/C18H24BrF3N2.2ClH/c19-16-7-6-14(18(20,21)22)12-15(16)17(13-4-2-1-3-5-13)24-10-8-23-9-11-24;;/h6-7,12-13,17,23H,1-5,8-11H2;2*1H/t17-;;/m0../s1.
What are the key properties of 1-[(S)-[2-bromo-5-(trifluoromethyl)phenyl]-cyclohexylmethyl]piperazine;dihydrochloride?
1-[(S)-[2-bromo-5-(trifluoromethyl)phenyl]-cyclohexylmethyl]piperazine;dihydrochloride has a molecular weight of 478.22 g/mol, XLogP of 5.84, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-[2-bromo-5-(trifluoromethyl)phenyl]-cyclohexylmethyl]piperazine;dihydrochloride is sourced from PubChem (CID 171278973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).