1-[(1S)-1-(3,4-dibromophenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride

C14H19Br2Cl2F3N2 — CID 171303163

IUPAC1-[(1S)-1-(3,4-dibromophenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride
SMILESCl.Cl.FC(F)(F)CC[C@@H](c1ccc(Br)c(Br)c1)N1CCNCC1
InChIInChI=1S/C14H17Br2F3N2.2ClH/c15-11-2-1-10(9-12(11)16)13(3-4-14(17,18)19)21-7-5-20-6-8-21;;/h1-2,9,13,20H,3-8H2;2*1H/t13-;;/m0../s1
InChIKeyVYPKQSCEKNUNFN-GXKRWWSZSA-N
MW503.03 g/mol
LogP5.34
Rot. Bonds4

About 1-[(1S)-1-(3,4-dibromophenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride

1-[(1S)-1-(3,4-dibromophenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride (PubChem CID 171303163) has the molecular formula C14H19Br2Cl2F3N2 and a molecular weight of 503.03 g/mol. Its IUPAC name is 1-[(1S)-1-(3,4-dibromophenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1S)-1-(3,4-dibromophenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride
PubChem CID171303163
Molecular FormulaC14H19Br2Cl2F3N2
Molecular Weight503.03 g/mol
Exact Mass499.92
IUPAC Name1-[(1S)-1-(3,4-dibromophenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride
SMILESCl.Cl.FC(F)(F)CC[C@@H](c1ccc(Br)c(Br)c1)N1CCNCC1
InChIInChI=1S/C14H17Br2F3N2.2ClH/c15-11-2-1-10(9-12(11)16)13(3-4-14(17,18)19)21-7-5-20-6-8-21;;/h1-2,9,13,20H,3-8H2;2*1H/t13-;;/m0../s1
InChIKeyVYPKQSCEKNUNFN-GXKRWWSZSA-N
XLogP5.34
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.03
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(1S)-1-(3-bromo-4-fluorophenyl)-4,4,4-trifluorobutyl]piperazine
CID 171163352
1-[(1S)-1-(3,4-dibromophenyl)-2-fluoroethyl]piperazine;dihydrochloride
CID 171296260
2,6-dibromo-4-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171303377
(3S)-3-(3,4-dibromophenyl)-3-piperazin-1-ylpropan-1-ol
CID 171189757
1-[(1S)-4,4,4-trifluoro-1-(4-fluorophenyl)butyl]piperazine;dihydrochloride
CID 171302367
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
1-[(1S)-4,4,4-trifluoro-1-(4-iodophenyl)butyl]piperazine;hydrochloride
CID 171163757
(2S)-2-(3,4-dibromophenyl)-2-piperazin-1-ylethanol
CID 171183258
1-[(1S)-1-(3,4-dibromophenyl)hexyl]piperazine
CID 171309713
1-[(1R)-4,4,4-trifluoro-1-naphthalen-2-ylbutyl]piperazine;hydrochloride
CID 171168796
1-[(1S)-1-(3-chloro-4-methylphenyl)-4,4,4-trifluorobutyl]piperazine;hydrochloride
CID 171164324

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(3,4-dibromophenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1S)-1-(3,4-dibromophenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride (CID 171303163) is 1-[(1S)-1-(3,4-dibromophenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1S)-1-(3,4-dibromophenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1S)-1-(3,4-dibromophenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride is Cl.Cl.FC(F)(F)CC[C@@H](c1ccc(Br)c(Br)c1)N1CCNCC1.
What is the InChIKey of 1-[(1S)-1-(3,4-dibromophenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride?
The InChIKey is VYPKQSCEKNUNFN-GXKRWWSZSA-N. The full InChI is InChI=1S/C14H17Br2F3N2.2ClH/c15-11-2-1-10(9-12(11)16)13(3-4-14(17,18)19)21-7-5-20-6-8-21;;/h1-2,9,13,20H,3-8H2;2*1H/t13-;;/m0../s1.
What are the key properties of 1-[(1S)-1-(3,4-dibromophenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride?
1-[(1S)-1-(3,4-dibromophenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride has a molecular weight of 503.03 g/mol, XLogP of 5.34, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(3,4-dibromophenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride is sourced from PubChem (CID 171303163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).