1-[(1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]butyl]piperazine;hydrochloride

C15H21ClF4N2 — CID 171165350

IUPAC1-[(1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]butyl]piperazine;hydrochloride
SMILESCCC[C@@H](c1cc(F)cc(C(F)(F)F)c1)N1CCNCC1.Cl
InChIInChI=1S/C15H20F4N2.ClH/c1-2-3-14(21-6-4-20-5-7-21)11-8-12(15(17,18)19)10-13(16)9-11;/h8-10,14,20H,2-7H2,1H3;1H/t14-;/m0./s1
InChIKeyYNVPUIZKMQOIIJ-UQKRIMTDSA-N
MW340.79 g/mol
LogP4.01
Rot. Bonds4

About 1-[(1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]butyl]piperazine;hydrochloride

1-[(1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]butyl]piperazine;hydrochloride (PubChem CID 171165350) has the molecular formula C15H21ClF4N2 and a molecular weight of 340.79 g/mol. Its IUPAC name is 1-[(1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]butyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-[(1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]butyl]piperazine;hydrochloride
PubChem CID171165350
Molecular FormulaC15H21ClF4N2
Molecular Weight340.79 g/mol
Exact Mass340.13
IUPAC Name1-[(1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]butyl]piperazine;hydrochloride
SMILESCCC[C@@H](c1cc(F)cc(C(F)(F)F)c1)N1CCNCC1.Cl
InChIInChI=1S/C15H20F4N2.ClH/c1-2-3-14(21-6-4-20-5-7-21)11-8-12(15(17,18)19)10-13(16)9-11;/h8-10,14,20H,2-7H2,1H3;1H/t14-;/m0./s1
InChIKeyYNVPUIZKMQOIIJ-UQKRIMTDSA-N
XLogP4.01
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.79
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]butyl]piperazine;dihydrochloride
CID 171279095
1-[(1S)-1-(3,5-difluorophenyl)butyl]piperazine
CID 171164364
1-[(1R)-1-[3-chloro-5-(trifluoromethyl)phenyl]butyl]piperazine;hydrochloride
CID 171172924
1-[(1R)-3,3-difluoro-1-[3-fluoro-5-(trifluoromethyl)phenyl]propyl]piperazine;hydrochloride
CID 171176567
(4R)-4-[3-fluoro-5-(trifluoromethyl)phenyl]-4-piperazin-1-ylbutan-1-ol
CID 171173728
1-[(1S)-1-(3-chloro-5-fluorophenyl)butyl]piperazine;dihydrochloride
CID 171277333
1-[(1R)-2-cyclopropyl-1-[3-fluoro-5-(trifluoromethyl)phenyl]ethyl]piperazine;hydrochloride
CID 171170761
(3S)-3-[3-fluoro-5-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306147
1-[(1S)-1-[3-chloro-5-(trifluoromethyl)phenyl]pentyl]piperazine;dihydrochloride
CID 171309701
1-[(1S)-1-(3,5-difluorophenyl)hexyl]piperazine;hydrochloride
CID 171164403
1-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-4-methylpentyl]piperazine
CID 171309861
1-[(1S)-1-(3,4,5-trifluorophenyl)butyl]piperazine;hydrochloride
CID 171164975

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]butyl]piperazine;hydrochloride?
The IUPAC name of 1-[(1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]butyl]piperazine;hydrochloride (CID 171165350) is 1-[(1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]butyl]piperazine;hydrochloride.
What is the SMILES notation for 1-[(1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]butyl]piperazine;hydrochloride?
The canonical SMILES for 1-[(1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]butyl]piperazine;hydrochloride is CCC[C@@H](c1cc(F)cc(C(F)(F)F)c1)N1CCNCC1.Cl.
What is the InChIKey of 1-[(1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]butyl]piperazine;hydrochloride?
The InChIKey is YNVPUIZKMQOIIJ-UQKRIMTDSA-N. The full InChI is InChI=1S/C15H20F4N2.ClH/c1-2-3-14(21-6-4-20-5-7-21)11-8-12(15(17,18)19)10-13(16)9-11;/h8-10,14,20H,2-7H2,1H3;1H/t14-;/m0./s1.
What are the key properties of 1-[(1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]butyl]piperazine;hydrochloride?
1-[(1S)-1-[3-fluoro-5-(trifluoromethyl)phenyl]butyl]piperazine;hydrochloride has a molecular weight of 340.79 g/mol, XLogP of 4.01, 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-fluoro-5-(trifluoromethyl)phenyl]butyl]piperazine;hydrochloride is sourced from PubChem (CID 171165350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).