1-[(1S)-1-[3-bromo-5-(trifluoromethyl)phenyl]-3-methylbutyl]piperazine

C16H22BrF3N2 — CID 171165211

IUPAC1-[(1S)-1-[3-bromo-5-(trifluoromethyl)phenyl]-3-methylbutyl]piperazine
SMILESCC(C)C[C@@H](c1cc(Br)cc(C(F)(F)F)c1)N1CCNCC1
InChIInChI=1S/C16H22BrF3N2/c1-11(2)7-15(22-5-3-21-4-6-22)12-8-13(16(18,19)20)10-14(17)9-12/h8-11,15,21H,3-7H2,1-2H3/t15-/m0/s1
InChIKeyHQQCRHHQHFTJIS-HNNXBMFYSA-N
MW379.26 g/mol
LogP4.46
Rot. Bonds4

About 1-[(1S)-1-[3-bromo-5-(trifluoromethyl)phenyl]-3-methylbutyl]piperazine

1-[(1S)-1-[3-bromo-5-(trifluoromethyl)phenyl]-3-methylbutyl]piperazine (PubChem CID 171165211) has the molecular formula C16H22BrF3N2 and a molecular weight of 379.26 g/mol. Its IUPAC name is 1-[(1S)-1-[3-bromo-5-(trifluoromethyl)phenyl]-3-methylbutyl]piperazine.

Molecular Properties

Compound Name1-[(1S)-1-[3-bromo-5-(trifluoromethyl)phenyl]-3-methylbutyl]piperazine
PubChem CID171165211
Molecular FormulaC16H22BrF3N2
Molecular Weight379.26 g/mol
Exact Mass378.09
IUPAC Name1-[(1S)-1-[3-bromo-5-(trifluoromethyl)phenyl]-3-methylbutyl]piperazine
SMILESCC(C)C[C@@H](c1cc(Br)cc(C(F)(F)F)c1)N1CCNCC1
InChIInChI=1S/C16H22BrF3N2/c1-11(2)7-15(22-5-3-21-4-6-22)12-8-13(16(18,19)20)10-14(17)9-12/h8-11,15,21H,3-7H2,1-2H3/t15-/m0/s1
InChIKeyHQQCRHHQHFTJIS-HNNXBMFYSA-N
XLogP4.46
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.26
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(1S)-1-[3-chloro-5-(trifluoromethyl)phenyl]-3-methylbutyl]piperazine;hydrochloride
CID 171167566
1-[(1R)-1-[3-bromo-5-(trifluoromethyl)phenyl]-4,4,4-trifluorobutyl]piperazine;dihydrochloride
CID 171303775
1-[(1R)-1-[3-bromo-5-(trifluoromethyl)phenyl]hexyl]piperazine
CID 171170520
1-[(1R)-1-[3-bromo-5-(trifluoromethyl)phenyl]-3-methylbut-3-enyl]piperazine
CID 171291584
1-[(1R)-1-[3-bromo-5-(trifluoromethyl)phenyl]-2-cyclopropylethyl]piperazine
CID 171170628
(4S)-4-[3-bromo-5-(trifluoromethyl)phenyl]-4-piperazin-1-ylbutan-1-ol
CID 171174495
1-[(1R)-3-methyl-1-[3-(trifluoromethyl)phenyl]butyl]piperazine;dihydrochloride
CID 171291312
1-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-4-methylpentyl]piperazine
CID 171309861
1-[(1R)-3-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]butyl]piperazine
CID 171172366
1-[(1R)-1-[3-bromo-5-(trifluoromethyl)phenyl]-2-methylpentyl]piperazine;hydrochloride
CID 171170523
1-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-fluoroethyl]piperazine;hydrochloride
CID 171181646
1-[1-(4-bromophenyl)-3-methylbutyl]piperazine
CID 82308912

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-[3-bromo-5-(trifluoromethyl)phenyl]-3-methylbutyl]piperazine?
The IUPAC name of 1-[(1S)-1-[3-bromo-5-(trifluoromethyl)phenyl]-3-methylbutyl]piperazine (CID 171165211) is 1-[(1S)-1-[3-bromo-5-(trifluoromethyl)phenyl]-3-methylbutyl]piperazine.
What is the SMILES notation for 1-[(1S)-1-[3-bromo-5-(trifluoromethyl)phenyl]-3-methylbutyl]piperazine?
The canonical SMILES for 1-[(1S)-1-[3-bromo-5-(trifluoromethyl)phenyl]-3-methylbutyl]piperazine is CC(C)C[C@@H](c1cc(Br)cc(C(F)(F)F)c1)N1CCNCC1.
What is the InChIKey of 1-[(1S)-1-[3-bromo-5-(trifluoromethyl)phenyl]-3-methylbutyl]piperazine?
The InChIKey is HQQCRHHQHFTJIS-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H22BrF3N2/c1-11(2)7-15(22-5-3-21-4-6-22)12-8-13(16(18,19)20)10-14(17)9-12/h8-11,15,21H,3-7H2,1-2H3/t15-/m0/s1.
What are the key properties of 1-[(1S)-1-[3-bromo-5-(trifluoromethyl)phenyl]-3-methylbutyl]piperazine?
1-[(1S)-1-[3-bromo-5-(trifluoromethyl)phenyl]-3-methylbutyl]piperazine has a molecular weight of 379.26 g/mol, XLogP of 4.46, 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-bromo-5-(trifluoromethyl)phenyl]-3-methylbutyl]piperazine is sourced from PubChem (CID 171165211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).