1-[(1R)-1-[3-bromo-5-(trifluoromethoxy)phenyl]-2,2-dimethylpropyl]piperazine;hydrochloride

C16H23BrClF3N2O — CID 171171137

IUPAC1-[(1R)-1-[3-bromo-5-(trifluoromethoxy)phenyl]-2,2-dimethylpropyl]piperazine;hydrochloride
SMILESCC(C)(C)[C@H](c1cc(Br)cc(OC(F)(F)F)c1)N1CCNCC1.Cl
InChIInChI=1S/C16H22BrF3N2O.ClH/c1-15(2,3)14(22-6-4-21-5-7-22)11-8-12(17)10-13(9-11)23-16(18,19)20;/h8-10,14,21H,4-7H2,1-3H3;1H/t14-;/m0./s1
InChIKeyCUJUGSXPQIOQEF-UQKRIMTDSA-N
MW431.72 g/mol
LogP4.76
Rot. Bonds3

About 1-[(1R)-1-[3-bromo-5-(trifluoromethoxy)phenyl]-2,2-dimethylpropyl]piperazine;hydrochloride

1-[(1R)-1-[3-bromo-5-(trifluoromethoxy)phenyl]-2,2-dimethylpropyl]piperazine;hydrochloride (PubChem CID 171171137) has the molecular formula C16H23BrClF3N2O and a molecular weight of 431.72 g/mol. Its IUPAC name is 1-[(1R)-1-[3-bromo-5-(trifluoromethoxy)phenyl]-2,2-dimethylpropyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-[(1R)-1-[3-bromo-5-(trifluoromethoxy)phenyl]-2,2-dimethylpropyl]piperazine;hydrochloride
PubChem CID171171137
Molecular FormulaC16H23BrClF3N2O
Molecular Weight431.72 g/mol
Exact Mass430.06
IUPAC Name1-[(1R)-1-[3-bromo-5-(trifluoromethoxy)phenyl]-2,2-dimethylpropyl]piperazine;hydrochloride
SMILESCC(C)(C)[C@H](c1cc(Br)cc(OC(F)(F)F)c1)N1CCNCC1.Cl
InChIInChI=1S/C16H22BrF3N2O.ClH/c1-15(2,3)14(22-6-4-21-5-7-22)11-8-12(17)10-13(9-11)23-16(18,19)20;/h8-10,14,21H,4-7H2,1-3H3;1H/t14-;/m0./s1
InChIKeyCUJUGSXPQIOQEF-UQKRIMTDSA-N
XLogP4.76
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.72
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(1R)-1-(3,5-dibromophenyl)-2,2-dimethylpropyl]piperazine;dihydrochloride
CID 171295363
1-[(1S)-1-(3-bromo-5-fluorophenyl)-2,2-dimethylpropyl]piperazine;dihydrochloride
CID 171276834
1-[(1S)-1-[3-bromo-5-(trifluoromethoxy)phenyl]propyl]piperazine
CID 171165677
1-[(1R)-1-[3-bromo-5-(trifluoromethoxy)phenyl]-4,4,4-trifluorobutyl]piperazine
CID 171171112
1-[(1R)-1-[3-bromo-5-(trifluoromethoxy)phenyl]but-3-enyl]piperazine;hydrochloride
CID 171171045
1-[(S)-[3-bromo-5-(trifluoromethoxy)phenyl]-(furan-2-yl)methyl]piperazine;hydrochloride
CID 171176803
1-[(1R)-1-[3-bromo-5-(trifluoromethoxy)phenyl]hexyl]piperazine
CID 171171090
2,6-dibromo-4-[(1R)-2,2-dimethyl-1-piperazin-1-ylpropyl]phenol;dihydrochloride
CID 171286577
1-[(1S)-1-(3-bromophenyl)-2,2-dimethylpropyl]piperazine;dihydrochloride
CID 171273335
1-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-2,2-dimethylpropyl]piperazine;dihydrochloride
CID 171272854
1-[(1S)-1-(3,5-difluorophenyl)-2,2-dimethylpropyl]piperazine;dihydrochloride
CID 171277274
1-[(1S)-1-[3-bromo-5-(trifluoromethoxy)phenyl]hept-6-enyl]piperazine;hydrochloride
CID 171165756

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-[3-bromo-5-(trifluoromethoxy)phenyl]-2,2-dimethylpropyl]piperazine;hydrochloride?
The IUPAC name of 1-[(1R)-1-[3-bromo-5-(trifluoromethoxy)phenyl]-2,2-dimethylpropyl]piperazine;hydrochloride (CID 171171137) is 1-[(1R)-1-[3-bromo-5-(trifluoromethoxy)phenyl]-2,2-dimethylpropyl]piperazine;hydrochloride.
What is the SMILES notation for 1-[(1R)-1-[3-bromo-5-(trifluoromethoxy)phenyl]-2,2-dimethylpropyl]piperazine;hydrochloride?
The canonical SMILES for 1-[(1R)-1-[3-bromo-5-(trifluoromethoxy)phenyl]-2,2-dimethylpropyl]piperazine;hydrochloride is CC(C)(C)[C@H](c1cc(Br)cc(OC(F)(F)F)c1)N1CCNCC1.Cl.
What is the InChIKey of 1-[(1R)-1-[3-bromo-5-(trifluoromethoxy)phenyl]-2,2-dimethylpropyl]piperazine;hydrochloride?
The InChIKey is CUJUGSXPQIOQEF-UQKRIMTDSA-N. The full InChI is InChI=1S/C16H22BrF3N2O.ClH/c1-15(2,3)14(22-6-4-21-5-7-22)11-8-12(17)10-13(9-11)23-16(18,19)20;/h8-10,14,21H,4-7H2,1-3H3;1H/t14-;/m0./s1.
What are the key properties of 1-[(1R)-1-[3-bromo-5-(trifluoromethoxy)phenyl]-2,2-dimethylpropyl]piperazine;hydrochloride?
1-[(1R)-1-[3-bromo-5-(trifluoromethoxy)phenyl]-2,2-dimethylpropyl]piperazine;hydrochloride has a molecular weight of 431.72 g/mol, XLogP of 4.76, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-[3-bromo-5-(trifluoromethoxy)phenyl]-2,2-dimethylpropyl]piperazine;hydrochloride is sourced from PubChem (CID 171171137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).