1-[(1S)-1-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]piperazine;hydrochloride

C13H17Cl2F3N2 — CID 171165445

IUPAC1-[(1S)-1-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]piperazine;hydrochloride
SMILESC[C@@H](c1ccc(Cl)c(C(F)(F)F)c1)N1CCNCC1.Cl
InChIInChI=1S/C13H16ClF3N2.ClH/c1-9(19-6-4-18-5-7-19)10-2-3-12(14)11(8-10)13(15,16)17;/h2-3,8-9,18H,4-7H2,1H3;1H/t9-;/m0./s1
InChIKeyPRYJBXXCGSYWKL-FVGYRXGTSA-N
MW329.19 g/mol
LogP3.75
Rot. Bonds2

About 1-[(1S)-1-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]piperazine;hydrochloride

1-[(1S)-1-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]piperazine;hydrochloride (PubChem CID 171165445) has the molecular formula C13H17Cl2F3N2 and a molecular weight of 329.19 g/mol. Its IUPAC name is 1-[(1S)-1-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-[(1S)-1-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]piperazine;hydrochloride
PubChem CID171165445
Molecular FormulaC13H17Cl2F3N2
Molecular Weight329.19 g/mol
Exact Mass328.07
IUPAC Name1-[(1S)-1-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]piperazine;hydrochloride
SMILESC[C@@H](c1ccc(Cl)c(C(F)(F)F)c1)N1CCNCC1.Cl
InChIInChI=1S/C13H16ClF3N2.ClH/c1-9(19-6-4-18-5-7-19)10-2-3-12(14)11(8-10)13(15,16)17;/h2-3,8-9,18H,4-7H2,1H3;1H/t9-;/m0./s1
InChIKeyPRYJBXXCGSYWKL-FVGYRXGTSA-N
XLogP3.75
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.19
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(1S)-1-[4-chloro-3-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]piperazine
CID 171165458
1-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]piperazine;hydrochloride
CID 171166411
1-[[4-chloro-3-(trifluoromethyl)phenyl]-(4-propan-2-ylphenyl)methyl]-1,4-diazepane
CID 4295254
1-[(1R)-1-[4-chloro-3-(trifluoromethyl)phenyl]-3-fluoropropyl]piperazine;hydrochloride
CID 171170858
1-[(1S)-1-[4-chloro-3-(trifluoromethyl)phenyl]-3-fluoropropyl]piperazine;hydrochloride
CID 171165467
1-[(1S)-1-[4-chloro-3-(trifluoromethyl)phenyl]-3-methylbut-3-enyl]piperazine;dihydrochloride
CID 171279192
1-[(1S)-1-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyclopropylethyl]piperazine;dihydrochloride
CID 171279186
1-[1-(3-chloro-4-fluorophenyl)ethyl]piperazine
CID 61057488
(3R)-3-[4-chloro-3-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropan-1-ol
CID 171173820
1-[[4-chloro-3-(trifluoromethyl)phenyl]-[2-(trifluoromethyl)phenyl]methyl]piperazine
CID 4258911
1-[(S)-[4-chloro-3-(trifluoromethyl)phenyl]-cyclobutylmethyl]piperazine
CID 171180022
1-[(3-bromophenyl)-[4-chloro-3-(trifluoromethyl)phenyl]methyl]piperazine
CID 3830015

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]piperazine;hydrochloride?
The IUPAC name of 1-[(1S)-1-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]piperazine;hydrochloride (CID 171165445) is 1-[(1S)-1-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]piperazine;hydrochloride.
What is the SMILES notation for 1-[(1S)-1-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]piperazine;hydrochloride?
The canonical SMILES for 1-[(1S)-1-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]piperazine;hydrochloride is C[C@@H](c1ccc(Cl)c(C(F)(F)F)c1)N1CCNCC1.Cl.
What is the InChIKey of 1-[(1S)-1-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]piperazine;hydrochloride?
The InChIKey is PRYJBXXCGSYWKL-FVGYRXGTSA-N. The full InChI is InChI=1S/C13H16ClF3N2.ClH/c1-9(19-6-4-18-5-7-19)10-2-3-12(14)11(8-10)13(15,16)17;/h2-3,8-9,18H,4-7H2,1H3;1H/t9-;/m0./s1.
What are the key properties of 1-[(1S)-1-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]piperazine;hydrochloride?
1-[(1S)-1-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]piperazine;hydrochloride has a molecular weight of 329.19 g/mol, XLogP of 3.75, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]piperazine;hydrochloride is sourced from PubChem (CID 171165445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).