1-[(1S)-1-[5-bromo-2-(trifluoromethoxy)phenyl]-2,2,2-trifluoroethyl]piperazine;hydrochloride

C13H14BrClF6N2O — CID 171176741

IUPAC1-[(1S)-1-[5-bromo-2-(trifluoromethoxy)phenyl]-2,2,2-trifluoroethyl]piperazine;hydrochloride
SMILESCl.FC(F)(F)Oc1ccc(Br)cc1[C@H](N1CCNCC1)C(F)(F)F
InChIInChI=1S/C13H13BrF6N2O.ClH/c14-8-1-2-10(23-13(18,19)20)9(7-8)11(12(15,16)17)22-5-3-21-4-6-22;/h1-2,7,11,21H,3-6H2;1H/t11-;/m0./s1
InChIKeyVPJYDTIJWIICJB-MERQFXBCSA-N
MW443.61 g/mol
LogP4.28
Rot. Bonds3

About 1-[(1S)-1-[5-bromo-2-(trifluoromethoxy)phenyl]-2,2,2-trifluoroethyl]piperazine;hydrochloride

1-[(1S)-1-[5-bromo-2-(trifluoromethoxy)phenyl]-2,2,2-trifluoroethyl]piperazine;hydrochloride (PubChem CID 171176741) has the molecular formula C13H14BrClF6N2O and a molecular weight of 443.61 g/mol. Its IUPAC name is 1-[(1S)-1-[5-bromo-2-(trifluoromethoxy)phenyl]-2,2,2-trifluoroethyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-[(1S)-1-[5-bromo-2-(trifluoromethoxy)phenyl]-2,2,2-trifluoroethyl]piperazine;hydrochloride
PubChem CID171176741
Molecular FormulaC13H14BrClF6N2O
Molecular Weight443.61 g/mol
Exact Mass441.99
IUPAC Name1-[(1S)-1-[5-bromo-2-(trifluoromethoxy)phenyl]-2,2,2-trifluoroethyl]piperazine;hydrochloride
SMILESCl.FC(F)(F)Oc1ccc(Br)cc1[C@H](N1CCNCC1)C(F)(F)F
InChIInChI=1S/C13H13BrF6N2O.ClH/c14-8-1-2-10(23-13(18,19)20)9(7-8)11(12(15,16)17)22-5-3-21-4-6-22;/h1-2,7,11,21H,3-6H2;1H/t11-;/m0./s1
InChIKeyVPJYDTIJWIICJB-MERQFXBCSA-N
XLogP4.28
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.61
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(1S)-1-[5-bromo-2-(trifluoromethoxy)phenyl]-2,2,2-trifluoroethyl]piperazine;hydrochloride with MolForge

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Related Compounds

1-[(1R)-1-(5-bromo-2-methoxyphenyl)-2,2,2-trifluoroethyl]piperazine;hydrochloride
CID 171178852
1-[(1R)-1-[5-bromo-2-(trifluoromethoxy)phenyl]ethyl]piperazine;hydrochloride
CID 171170877
1-[(1R)-1-[5-bromo-2-(trifluoromethoxy)phenyl]-2,2-difluoroethyl]piperazine;dihydrochloride
CID 171279381
1-[(1S)-1-[5-bromo-2-(trifluoromethoxy)phenyl]-2-fluoroethyl]piperazine
CID 171181971
1-[(1S)-1-[5-bromo-2-(trifluoromethoxy)phenyl]-3-fluoropropyl]piperazine;hydrochloride
CID 171165668
4-bromo-2-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171285491
1-[(1R)-1-(5-bromo-2-chlorophenyl)-2,2,2-trifluoroethyl]piperazine;hydrochloride
CID 171179269
1-[(1S)-1-[5-bromo-2-(trifluoromethoxy)phenyl]-3-fluoropropyl]piperazine
CID 171165667
1-[(1R)-1-[5-bromo-2-(trifluoromethoxy)phenyl]propyl]piperazine
CID 171170884
(3S)-3-[5-bromo-2-(trifluoromethoxy)phenyl]-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171174572
1-[(1S)-1-[5-bromo-2-(trifluoromethoxy)phenyl]butyl]piperazine;dihydrochloride
CID 171279394
1-[(1S)-1-[5-bromo-2-(trifluoromethoxy)phenyl]-3-methylbutyl]piperazine;hydrochloride
CID 171165588

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-[5-bromo-2-(trifluoromethoxy)phenyl]-2,2,2-trifluoroethyl]piperazine;hydrochloride?
The IUPAC name of 1-[(1S)-1-[5-bromo-2-(trifluoromethoxy)phenyl]-2,2,2-trifluoroethyl]piperazine;hydrochloride (CID 171176741) is 1-[(1S)-1-[5-bromo-2-(trifluoromethoxy)phenyl]-2,2,2-trifluoroethyl]piperazine;hydrochloride.
What is the SMILES notation for 1-[(1S)-1-[5-bromo-2-(trifluoromethoxy)phenyl]-2,2,2-trifluoroethyl]piperazine;hydrochloride?
The canonical SMILES for 1-[(1S)-1-[5-bromo-2-(trifluoromethoxy)phenyl]-2,2,2-trifluoroethyl]piperazine;hydrochloride is Cl.FC(F)(F)Oc1ccc(Br)cc1[C@H](N1CCNCC1)C(F)(F)F.
What is the InChIKey of 1-[(1S)-1-[5-bromo-2-(trifluoromethoxy)phenyl]-2,2,2-trifluoroethyl]piperazine;hydrochloride?
The InChIKey is VPJYDTIJWIICJB-MERQFXBCSA-N. The full InChI is InChI=1S/C13H13BrF6N2O.ClH/c14-8-1-2-10(23-13(18,19)20)9(7-8)11(12(15,16)17)22-5-3-21-4-6-22;/h1-2,7,11,21H,3-6H2;1H/t11-;/m0./s1.
What are the key properties of 1-[(1S)-1-[5-bromo-2-(trifluoromethoxy)phenyl]-2,2,2-trifluoroethyl]piperazine;hydrochloride?
1-[(1S)-1-[5-bromo-2-(trifluoromethoxy)phenyl]-2,2,2-trifluoroethyl]piperazine;hydrochloride has a molecular weight of 443.61 g/mol, XLogP of 4.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-[5-bromo-2-(trifluoromethoxy)phenyl]-2,2,2-trifluoroethyl]piperazine;hydrochloride is sourced from PubChem (CID 171176741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).