1-[(1S)-1-(2-bromophenyl)-4,4,4-trifluorobutyl]piperazine;hydrochloride

C14H19BrClF3N2 — CID 171162714

IUPAC1-[(1S)-1-(2-bromophenyl)-4,4,4-trifluorobutyl]piperazine;hydrochloride
SMILESCl.FC(F)(F)CC[C@@H](c1ccccc1Br)N1CCNCC1
InChIInChI=1S/C14H18BrF3N2.ClH/c15-12-4-2-1-3-11(12)13(5-6-14(16,17)18)20-9-7-19-8-10-20;/h1-4,13,19H,5-10H2;1H/t13-;/m0./s1
InChIKeyLMFBUKQGLUWDEA-ZOWNYOTGSA-N
MW387.67 g/mol
LogP4.16
Rot. Bonds4

About 1-[(1S)-1-(2-bromophenyl)-4,4,4-trifluorobutyl]piperazine;hydrochloride

1-[(1S)-1-(2-bromophenyl)-4,4,4-trifluorobutyl]piperazine;hydrochloride (PubChem CID 171162714) has the molecular formula C14H19BrClF3N2 and a molecular weight of 387.67 g/mol. Its IUPAC name is 1-[(1S)-1-(2-bromophenyl)-4,4,4-trifluorobutyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-[(1S)-1-(2-bromophenyl)-4,4,4-trifluorobutyl]piperazine;hydrochloride
PubChem CID171162714
Molecular FormulaC14H19BrClF3N2
Molecular Weight387.67 g/mol
Exact Mass386.04
IUPAC Name1-[(1S)-1-(2-bromophenyl)-4,4,4-trifluorobutyl]piperazine;hydrochloride
SMILESCl.FC(F)(F)CC[C@@H](c1ccccc1Br)N1CCNCC1
InChIInChI=1S/C14H18BrF3N2.ClH/c15-12-4-2-1-3-11(12)13(5-6-14(16,17)18)20-9-7-19-8-10-20;/h1-4,13,19H,5-10H2;1H/t13-;/m0./s1
InChIKeyLMFBUKQGLUWDEA-ZOWNYOTGSA-N
XLogP4.16
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.67
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(1S)-1-(2-bromophenyl)-3,3,3-trifluoropropyl]piperazine;hydrochloride
CID 171162720
1-[(1R)-1-(2-bromophenyl)-2-fluoroethyl]piperazine;hydrochloride
CID 171182257
2-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol
CID 171168760
1-[(1S)-1-(2-bromo-5-fluorophenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride
CID 171302555
1-[(1R)-1-(2-bromophenyl)-3,3-difluoropropyl]piperazine;hydrochloride
CID 171174919
1-[(1S)-1-(2-bromophenyl)-4-methylpentyl]piperazine
CID 171309839
1-[(1R)-1-(2-bromo-4-chlorophenyl)-4,4,4-trifluorobutyl]piperazine;hydrochloride
CID 171169392
1-[(1S)-4,4,4-trifluoro-1-(2-methoxyphenyl)butyl]piperazine;dihydrochloride
CID 171302441
4-bromo-3-[(1S)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol
CID 171163907
1-[(1S)-1-(2-tert-butylsulfanylphenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride
CID 171303139
1-[(1S)-1-[2-(difluoromethoxy)phenyl]-4,4,4-trifluorobutyl]piperazine;hydrochloride
CID 171166984
1-[(1R)-1-(2-bromophenyl)-3-methylbutyl]piperazine;dihydrochloride
CID 171285088

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(2-bromophenyl)-4,4,4-trifluorobutyl]piperazine;hydrochloride?
The IUPAC name of 1-[(1S)-1-(2-bromophenyl)-4,4,4-trifluorobutyl]piperazine;hydrochloride (CID 171162714) is 1-[(1S)-1-(2-bromophenyl)-4,4,4-trifluorobutyl]piperazine;hydrochloride.
What is the SMILES notation for 1-[(1S)-1-(2-bromophenyl)-4,4,4-trifluorobutyl]piperazine;hydrochloride?
The canonical SMILES for 1-[(1S)-1-(2-bromophenyl)-4,4,4-trifluorobutyl]piperazine;hydrochloride is Cl.FC(F)(F)CC[C@@H](c1ccccc1Br)N1CCNCC1.
What is the InChIKey of 1-[(1S)-1-(2-bromophenyl)-4,4,4-trifluorobutyl]piperazine;hydrochloride?
The InChIKey is LMFBUKQGLUWDEA-ZOWNYOTGSA-N. The full InChI is InChI=1S/C14H18BrF3N2.ClH/c15-12-4-2-1-3-11(12)13(5-6-14(16,17)18)20-9-7-19-8-10-20;/h1-4,13,19H,5-10H2;1H/t13-;/m0./s1.
What are the key properties of 1-[(1S)-1-(2-bromophenyl)-4,4,4-trifluorobutyl]piperazine;hydrochloride?
1-[(1S)-1-(2-bromophenyl)-4,4,4-trifluorobutyl]piperazine;hydrochloride has a molecular weight of 387.67 g/mol, XLogP of 4.16, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(2-bromophenyl)-4,4,4-trifluorobutyl]piperazine;hydrochloride is sourced from PubChem (CID 171162714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).