1-[(1S)-1-[2-chloro-5-(trifluoromethyl)phenyl]butyl]piperazine;hydrochloride

C15H21Cl2F3N2 — CID 171166433

IUPAC1-[(1S)-1-[2-chloro-5-(trifluoromethyl)phenyl]butyl]piperazine;hydrochloride
SMILESCCC[C@@H](c1cc(C(F)(F)F)ccc1Cl)N1CCNCC1.Cl
InChIInChI=1S/C15H20ClF3N2.ClH/c1-2-3-14(21-8-6-20-7-9-21)12-10-11(15(17,18)19)4-5-13(12)16;/h4-5,10,14,20H,2-3,6-9H2,1H3;1H/t14-;/m0./s1
InChIKeyLIJZZYIMTUIBFR-UQKRIMTDSA-N
MW357.25 g/mol
LogP4.53
Rot. Bonds4

About 1-[(1S)-1-[2-chloro-5-(trifluoromethyl)phenyl]butyl]piperazine;hydrochloride

1-[(1S)-1-[2-chloro-5-(trifluoromethyl)phenyl]butyl]piperazine;hydrochloride (PubChem CID 171166433) has the molecular formula C15H21Cl2F3N2 and a molecular weight of 357.25 g/mol. Its IUPAC name is 1-[(1S)-1-[2-chloro-5-(trifluoromethyl)phenyl]butyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-[(1S)-1-[2-chloro-5-(trifluoromethyl)phenyl]butyl]piperazine;hydrochloride
PubChem CID171166433
Molecular FormulaC15H21Cl2F3N2
Molecular Weight357.25 g/mol
Exact Mass356.10
IUPAC Name1-[(1S)-1-[2-chloro-5-(trifluoromethyl)phenyl]butyl]piperazine;hydrochloride
SMILESCCC[C@@H](c1cc(C(F)(F)F)ccc1Cl)N1CCNCC1.Cl
InChIInChI=1S/C15H20ClF3N2.ClH/c1-2-3-14(21-8-6-20-7-9-21)12-10-11(15(17,18)19)4-5-13(12)16;/h4-5,10,14,20H,2-3,6-9H2,1H3;1H/t14-;/m0./s1
InChIKeyLIJZZYIMTUIBFR-UQKRIMTDSA-N
XLogP4.53
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.25
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(1S)-1-[2-chloro-5-(trifluoromethyl)phenyl]pentyl]piperazine;dihydrochloride
CID 171309341
1-[(1S)-1-[2-chloro-5-(trifluoromethyl)phenyl]-2-methylpentyl]piperazine;hydrochloride
CID 171166477
(4S)-4-[2-chloro-5-(trifluoromethyl)phenyl]-4-piperazin-1-ylbutan-1-ol
CID 171174645
1-[(1R)-1-[2-chloro-5-(trifluoromethyl)phenyl]-3,3-difluoropropyl]piperazine;hydrochloride
CID 171177157
1-[(1R)-1-[2-chloro-5-(trifluoromethyl)phenyl]-3-methylbut-3-enyl]piperazine;dihydrochloride
CID 171292792
1-[(1R)-1-[2-chloro-5-(trifluoromethyl)phenyl]but-3-enyl]piperazine;dihydrochloride
CID 171292774
1-[(1R)-1-[2-chloro-5-(trifluoromethyl)phenyl]ethyl]piperazine;dihydrochloride
CID 171292767
1-[(1R)-1-[5-fluoro-2-(trifluoromethyl)phenyl]butyl]piperazine;hydrochloride
CID 171171513
1-[(1S)-1-[2-bromo-5-(trifluoromethyl)phenyl]pentyl]piperazine;dihydrochloride
CID 171309239
1-[(1R)-1-[2-chloro-5-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]piperazine;dihydrochloride
CID 171292788
1-[(1S)-1-[2-chloro-5-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]piperazine;dihydrochloride
CID 171280166
1-[(1R)-1-(2-chloro-4-fluorophenyl)butyl]piperazine;dihydrochloride
CID 171289658

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-[2-chloro-5-(trifluoromethyl)phenyl]butyl]piperazine;hydrochloride?
The IUPAC name of 1-[(1S)-1-[2-chloro-5-(trifluoromethyl)phenyl]butyl]piperazine;hydrochloride (CID 171166433) is 1-[(1S)-1-[2-chloro-5-(trifluoromethyl)phenyl]butyl]piperazine;hydrochloride.
What is the SMILES notation for 1-[(1S)-1-[2-chloro-5-(trifluoromethyl)phenyl]butyl]piperazine;hydrochloride?
The canonical SMILES for 1-[(1S)-1-[2-chloro-5-(trifluoromethyl)phenyl]butyl]piperazine;hydrochloride is CCC[C@@H](c1cc(C(F)(F)F)ccc1Cl)N1CCNCC1.Cl.
What is the InChIKey of 1-[(1S)-1-[2-chloro-5-(trifluoromethyl)phenyl]butyl]piperazine;hydrochloride?
The InChIKey is LIJZZYIMTUIBFR-UQKRIMTDSA-N. The full InChI is InChI=1S/C15H20ClF3N2.ClH/c1-2-3-14(21-8-6-20-7-9-21)12-10-11(15(17,18)19)4-5-13(12)16;/h4-5,10,14,20H,2-3,6-9H2,1H3;1H/t14-;/m0./s1.
What are the key properties of 1-[(1S)-1-[2-chloro-5-(trifluoromethyl)phenyl]butyl]piperazine;hydrochloride?
1-[(1S)-1-[2-chloro-5-(trifluoromethyl)phenyl]butyl]piperazine;hydrochloride has a molecular weight of 357.25 g/mol, XLogP of 4.53, 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-chloro-5-(trifluoromethyl)phenyl]butyl]piperazine;hydrochloride is sourced from PubChem (CID 171166433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).