1-[(1S)-1-(3,5-dibromophenyl)-4,4,4-trifluorobutyl]piperazine

C14H17Br2F3N2 — CID 171167331

IUPAC1-[(1S)-1-(3,5-dibromophenyl)-4,4,4-trifluorobutyl]piperazine
SMILESFC(F)(F)CC[C@@H](c1cc(Br)cc(Br)c1)N1CCNCC1
InChIInChI=1S/C14H17Br2F3N2/c15-11-7-10(8-12(16)9-11)13(1-2-14(17,18)19)21-5-3-20-4-6-21/h7-9,13,20H,1-6H2/t13-/m0/s1
InChIKeyKFEAFHALLKBPPN-ZDUSSCGKSA-N
MW430.11 g/mol
LogP4.50
Rot. Bonds4

About 1-[(1S)-1-(3,5-dibromophenyl)-4,4,4-trifluorobutyl]piperazine

1-[(1S)-1-(3,5-dibromophenyl)-4,4,4-trifluorobutyl]piperazine (PubChem CID 171167331) has the molecular formula C14H17Br2F3N2 and a molecular weight of 430.11 g/mol. Its IUPAC name is 1-[(1S)-1-(3,5-dibromophenyl)-4,4,4-trifluorobutyl]piperazine.

Molecular Properties

Compound Name1-[(1S)-1-(3,5-dibromophenyl)-4,4,4-trifluorobutyl]piperazine
PubChem CID171167331
Molecular FormulaC14H17Br2F3N2
Molecular Weight430.11 g/mol
Exact Mass427.97
IUPAC Name1-[(1S)-1-(3,5-dibromophenyl)-4,4,4-trifluorobutyl]piperazine
SMILESFC(F)(F)CC[C@@H](c1cc(Br)cc(Br)c1)N1CCNCC1
InChIInChI=1S/C14H17Br2F3N2/c15-11-7-10(8-12(16)9-11)13(1-2-14(17,18)19)21-5-3-20-4-6-21/h7-9,13,20H,1-6H2/t13-/m0/s1
InChIKeyKFEAFHALLKBPPN-ZDUSSCGKSA-N
XLogP4.50
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.11
LogP ≤ 54.50
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-[(1R)-1-[3-bromo-5-(trifluoromethyl)phenyl]-4,4,4-trifluorobutyl]piperazine;dihydrochloride
CID 171303775
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-difluorophenyl)-4,4,4-trifluorobutyl]piperazine
CID 171164426
2,6-dibromo-4-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171303377
1-[(1R)-1-(4-bromo-2,6-difluorophenyl)-4,4,4-trifluorobutyl]piperazine
CID 171170480
1-[(1R)-1-(3,5-dimethylphenyl)-4,4,4-trifluorobutyl]piperazine
CID 171169052
1-[(1S)-1-(3,5-dibromophenyl)pentyl]piperazine
CID 171309615
1-[(1S)-1-(3,4-dibromophenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride
CID 171303163
(2S)-2-(3,5-dibromophenyl)-2-piperazin-1-ylethanol
CID 171183163
1-[(1S)-1-(3-bromo-4-fluorophenyl)-4,4,4-trifluorobutyl]piperazine
CID 171163352

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(3,5-dibromophenyl)-4,4,4-trifluorobutyl]piperazine?
The IUPAC name of 1-[(1S)-1-(3,5-dibromophenyl)-4,4,4-trifluorobutyl]piperazine (CID 171167331) is 1-[(1S)-1-(3,5-dibromophenyl)-4,4,4-trifluorobutyl]piperazine.
What is the SMILES notation for 1-[(1S)-1-(3,5-dibromophenyl)-4,4,4-trifluorobutyl]piperazine?
The canonical SMILES for 1-[(1S)-1-(3,5-dibromophenyl)-4,4,4-trifluorobutyl]piperazine is FC(F)(F)CC[C@@H](c1cc(Br)cc(Br)c1)N1CCNCC1.
What is the InChIKey of 1-[(1S)-1-(3,5-dibromophenyl)-4,4,4-trifluorobutyl]piperazine?
The InChIKey is KFEAFHALLKBPPN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H17Br2F3N2/c15-11-7-10(8-12(16)9-11)13(1-2-14(17,18)19)21-5-3-20-4-6-21/h7-9,13,20H,1-6H2/t13-/m0/s1.
What are the key properties of 1-[(1S)-1-(3,5-dibromophenyl)-4,4,4-trifluorobutyl]piperazine?
1-[(1S)-1-(3,5-dibromophenyl)-4,4,4-trifluorobutyl]piperazine has a molecular weight of 430.11 g/mol, XLogP of 4.50, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(3,5-dibromophenyl)-4,4,4-trifluorobutyl]piperazine is sourced from PubChem (CID 171167331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).