1-[(1R)-1-[3-bromo-5-(trifluoromethyl)phenyl]-4,4,4-trifluorobutyl]piperazine;dihydrochloride

C15H19BrCl2F6N2 — CID 171303775

IUPAC1-[(1R)-1-[3-bromo-5-(trifluoromethyl)phenyl]-4,4,4-trifluorobutyl]piperazine;dihydrochloride
SMILESCl.Cl.FC(F)(F)CC[C@H](c1cc(Br)cc(C(F)(F)F)c1)N1CCNCC1
InChIInChI=1S/C15H17BrF6N2.2ClH/c16-12-8-10(7-11(9-12)15(20,21)22)13(1-2-14(17,18)19)24-5-3-23-4-6-24;;/h7-9,13,23H,1-6H2;2*1H/t13-;;/m1../s1
InChIKeyPTZMHVGNZJAVMU-FFXKMJQXSA-N
MW492.13 g/mol
LogP5.60
Rot. Bonds4

About 1-[(1R)-1-[3-bromo-5-(trifluoromethyl)phenyl]-4,4,4-trifluorobutyl]piperazine;dihydrochloride

1-[(1R)-1-[3-bromo-5-(trifluoromethyl)phenyl]-4,4,4-trifluorobutyl]piperazine;dihydrochloride (PubChem CID 171303775) has the molecular formula C15H19BrCl2F6N2 and a molecular weight of 492.13 g/mol. Its IUPAC name is 1-[(1R)-1-[3-bromo-5-(trifluoromethyl)phenyl]-4,4,4-trifluorobutyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1R)-1-[3-bromo-5-(trifluoromethyl)phenyl]-4,4,4-trifluorobutyl]piperazine;dihydrochloride
PubChem CID171303775
Molecular FormulaC15H19BrCl2F6N2
Molecular Weight492.13 g/mol
Exact Mass490.00
IUPAC Name1-[(1R)-1-[3-bromo-5-(trifluoromethyl)phenyl]-4,4,4-trifluorobutyl]piperazine;dihydrochloride
SMILESCl.Cl.FC(F)(F)CC[C@H](c1cc(Br)cc(C(F)(F)F)c1)N1CCNCC1
InChIInChI=1S/C15H17BrF6N2.2ClH/c16-12-8-10(7-11(9-12)15(20,21)22)13(1-2-14(17,18)19)24-5-3-23-4-6-24;;/h7-9,13,23H,1-6H2;2*1H/t13-;;/m1../s1
InChIKeyPTZMHVGNZJAVMU-FFXKMJQXSA-N
XLogP5.60
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.13
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(1R)-1-(3,5-dibromophenyl)-4,4,4-trifluorobutyl]piperazine
CID 171172593
1-[(1S)-1-(3,5-dibromophenyl)-4,4,4-trifluorobutyl]piperazine
CID 171167331
(4S)-4-[3-bromo-5-(trifluoromethyl)phenyl]-4-piperazin-1-ylbutan-1-ol
CID 171174495
1-[(1R)-1-[3-bromo-5-(trifluoromethyl)phenyl]hexyl]piperazine
CID 171170520
1-[(1S)-1-[3-bromo-5-(trifluoromethyl)phenyl]-3-methylbutyl]piperazine
CID 171165211
1-[(1R)-1-[3-bromo-5-(trifluoromethyl)phenyl]-2-cyclopropylethyl]piperazine
CID 171170628
1-[(1R)-1-[3-bromo-5-(trifluoromethyl)phenyl]-3-methylbut-3-enyl]piperazine
CID 171291584
1-[(1R)-1-[3-bromo-5-(trifluoromethoxy)phenyl]-4,4,4-trifluorobutyl]piperazine
CID 171171112
1-[(1S)-1-(3,5-dibromophenyl)-3,3,3-trifluoropropyl]piperazine;hydrochloride
CID 171167338
1-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-fluoroethyl]piperazine;hydrochloride
CID 171181646
2,6-dibromo-4-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171303377
1-[(1S)-4,4,4-trifluoro-1-[4-(trifluoromethyl)phenyl]butyl]piperazine
CID 171162914

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-[3-bromo-5-(trifluoromethyl)phenyl]-4,4,4-trifluorobutyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1R)-1-[3-bromo-5-(trifluoromethyl)phenyl]-4,4,4-trifluorobutyl]piperazine;dihydrochloride (CID 171303775) is 1-[(1R)-1-[3-bromo-5-(trifluoromethyl)phenyl]-4,4,4-trifluorobutyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1R)-1-[3-bromo-5-(trifluoromethyl)phenyl]-4,4,4-trifluorobutyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1R)-1-[3-bromo-5-(trifluoromethyl)phenyl]-4,4,4-trifluorobutyl]piperazine;dihydrochloride is Cl.Cl.FC(F)(F)CC[C@H](c1cc(Br)cc(C(F)(F)F)c1)N1CCNCC1.
What is the InChIKey of 1-[(1R)-1-[3-bromo-5-(trifluoromethyl)phenyl]-4,4,4-trifluorobutyl]piperazine;dihydrochloride?
The InChIKey is PTZMHVGNZJAVMU-FFXKMJQXSA-N. The full InChI is InChI=1S/C15H17BrF6N2.2ClH/c16-12-8-10(7-11(9-12)15(20,21)22)13(1-2-14(17,18)19)24-5-3-23-4-6-24;;/h7-9,13,23H,1-6H2;2*1H/t13-;;/m1../s1.
What are the key properties of 1-[(1R)-1-[3-bromo-5-(trifluoromethyl)phenyl]-4,4,4-trifluorobutyl]piperazine;dihydrochloride?
1-[(1R)-1-[3-bromo-5-(trifluoromethyl)phenyl]-4,4,4-trifluorobutyl]piperazine;dihydrochloride has a molecular weight of 492.13 g/mol, XLogP of 5.60, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-[3-bromo-5-(trifluoromethyl)phenyl]-4,4,4-trifluorobutyl]piperazine;dihydrochloride is sourced from PubChem (CID 171303775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).