1-[(1S)-1-[4-fluoro-2-(trifluoromethyl)phenyl]butyl]piperazine;hydrochloride

C15H21ClF4N2 — CID 171166024

IUPAC1-[(1S)-1-[4-fluoro-2-(trifluoromethyl)phenyl]butyl]piperazine;hydrochloride
SMILESCCC[C@@H](c1ccc(F)cc1C(F)(F)F)N1CCNCC1.Cl
InChIInChI=1S/C15H20F4N2.ClH/c1-2-3-14(21-8-6-20-7-9-21)12-5-4-11(16)10-13(12)15(17,18)19;/h4-5,10,14,20H,2-3,6-9H2,1H3;1H/t14-;/m0./s1
InChIKeyGDDYAZUCJBCSNG-UQKRIMTDSA-N
MW340.79 g/mol
LogP4.01
Rot. Bonds4

About 1-[(1S)-1-[4-fluoro-2-(trifluoromethyl)phenyl]butyl]piperazine;hydrochloride

1-[(1S)-1-[4-fluoro-2-(trifluoromethyl)phenyl]butyl]piperazine;hydrochloride (PubChem CID 171166024) has the molecular formula C15H21ClF4N2 and a molecular weight of 340.79 g/mol. Its IUPAC name is 1-[(1S)-1-[4-fluoro-2-(trifluoromethyl)phenyl]butyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-[(1S)-1-[4-fluoro-2-(trifluoromethyl)phenyl]butyl]piperazine;hydrochloride
PubChem CID171166024
Molecular FormulaC15H21ClF4N2
Molecular Weight340.79 g/mol
Exact Mass340.13
IUPAC Name1-[(1S)-1-[4-fluoro-2-(trifluoromethyl)phenyl]butyl]piperazine;hydrochloride
SMILESCCC[C@@H](c1ccc(F)cc1C(F)(F)F)N1CCNCC1.Cl
InChIInChI=1S/C15H20F4N2.ClH/c1-2-3-14(21-8-6-20-7-9-21)12-5-4-11(16)10-13(12)15(17,18)19;/h4-5,10,14,20H,2-3,6-9H2,1H3;1H/t14-;/m0./s1
InChIKeyGDDYAZUCJBCSNG-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-[(1R)-1-[5-fluoro-2-(trifluoromethyl)phenyl]butyl]piperazine;hydrochloride
CID 171171513
1-[(1R)-1-[4-fluoro-2-(trifluoromethyl)phenyl]-4-methylpentyl]piperazine
CID 171311061
1-[(1S)-1-[4-fluoro-2-(trifluoromethyl)phenyl]-3-methylbutyl]piperazine;hydrochloride
CID 171166040
1-[(1S)-1-[5-fluoro-2-(trifluoromethyl)phenyl]pentyl]piperazine;hydrochloride
CID 171166176
1-[(1R)-1-(2-chloro-4-fluorophenyl)butyl]piperazine;dihydrochloride
CID 171289658
1-[(1R)-1-(2-bromo-4-fluorophenyl)butyl]piperazine;dihydrochloride
CID 171287499
1-[(1S)-1-(2-bromo-4-fluorophenyl)butyl]piperazine
CID 171163371
1-[(1R)-1-(2-bromo-4-fluorophenyl)butyl]piperazine
CID 171168887
1-[(1S)-1-[4-fluoro-2-(trifluoromethyl)phenyl]-2-methylbutyl]piperazine;dihydrochloride
CID 171305445
1-[(1S)-1-[4-fluoro-2-(trifluoromethyl)phenyl]but-3-enyl]piperazine
CID 171166015
1-[(1S)-1-[5-fluoro-2-(trifluoromethyl)phenyl]propyl]piperazine;dihydrochloride
CID 171279886
1-[1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]piperazine
CID 117109406

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-[4-fluoro-2-(trifluoromethyl)phenyl]butyl]piperazine;hydrochloride?
The IUPAC name of 1-[(1S)-1-[4-fluoro-2-(trifluoromethyl)phenyl]butyl]piperazine;hydrochloride (CID 171166024) is 1-[(1S)-1-[4-fluoro-2-(trifluoromethyl)phenyl]butyl]piperazine;hydrochloride.
What is the SMILES notation for 1-[(1S)-1-[4-fluoro-2-(trifluoromethyl)phenyl]butyl]piperazine;hydrochloride?
The canonical SMILES for 1-[(1S)-1-[4-fluoro-2-(trifluoromethyl)phenyl]butyl]piperazine;hydrochloride is CCC[C@@H](c1ccc(F)cc1C(F)(F)F)N1CCNCC1.Cl.
What is the InChIKey of 1-[(1S)-1-[4-fluoro-2-(trifluoromethyl)phenyl]butyl]piperazine;hydrochloride?
The InChIKey is GDDYAZUCJBCSNG-UQKRIMTDSA-N. The full InChI is InChI=1S/C15H20F4N2.ClH/c1-2-3-14(21-8-6-20-7-9-21)12-5-4-11(16)10-13(12)15(17,18)19;/h4-5,10,14,20H,2-3,6-9H2,1H3;1H/t14-;/m0./s1.
What are the key properties of 1-[(1S)-1-[4-fluoro-2-(trifluoromethyl)phenyl]butyl]piperazine;hydrochloride?
1-[(1S)-1-[4-fluoro-2-(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-[4-fluoro-2-(trifluoromethyl)phenyl]butyl]piperazine;hydrochloride is sourced from PubChem (CID 171166024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).