1-[(1S)-1-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyclopropylethyl]piperazine;dihydrochloride

C16H22Cl3F3N2 — CID 171279186

IUPAC1-[(1S)-1-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyclopropylethyl]piperazine;dihydrochloride
SMILESCl.Cl.FC(F)(F)c1cc([C@H](CC2CC2)N2CCNCC2)ccc1Cl
InChIInChI=1S/C16H20ClF3N2.2ClH/c17-14-4-3-12(10-13(14)16(18,19)20)15(9-11-1-2-11)22-7-5-21-6-8-22;;/h3-4,10-11,15,21H,1-2,5-9H2;2*1H/t15-;;/m0../s1
InChIKeyMSXVNMYZEQQFOH-CKUXDGONSA-N
MW405.72 g/mol
LogP4.95
Rot. Bonds4

About 1-[(1S)-1-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyclopropylethyl]piperazine;dihydrochloride

1-[(1S)-1-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyclopropylethyl]piperazine;dihydrochloride (PubChem CID 171279186) has the molecular formula C16H22Cl3F3N2 and a molecular weight of 405.72 g/mol. Its IUPAC name is 1-[(1S)-1-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyclopropylethyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1S)-1-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyclopropylethyl]piperazine;dihydrochloride
PubChem CID171279186
Molecular FormulaC16H22Cl3F3N2
Molecular Weight405.72 g/mol
Exact Mass404.08
IUPAC Name1-[(1S)-1-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyclopropylethyl]piperazine;dihydrochloride
SMILESCl.Cl.FC(F)(F)c1cc([C@H](CC2CC2)N2CCNCC2)ccc1Cl
InChIInChI=1S/C16H20ClF3N2.2ClH/c17-14-4-3-12(10-13(14)16(18,19)20)15(9-11-1-2-11)22-7-5-21-6-8-22;;/h3-4,10-11,15,21H,1-2,5-9H2;2*1H/t15-;;/m0../s1
InChIKeyMSXVNMYZEQQFOH-CKUXDGONSA-N
XLogP4.95
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.72
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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-[(1R)-1-[4-chloro-3-(trifluoromethyl)phenyl]but-3-enyl]piperazine
CID 171170793
1-[(1R)-1-(3-chloro-4-fluorophenyl)-2-cyclopropylethyl]piperazine;hydrochloride
CID 171168859
(3R)-3-[4-chloro-3-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropan-1-ol
CID 171173820
1-[(1S)-1-(3-chloro-4-fluorophenyl)-2-cyclopropylethyl]piperazine
CID 171163456
(3R)-3-[4-chloro-3-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropanenitrile
CID 171306897
1-[(1S)-1-[4-chloro-3-(trifluoromethyl)phenyl]-3-methylbut-3-enyl]piperazine;dihydrochloride
CID 171279192
1-[(1R)-1-(3-chloro-4-methylphenyl)-2-cyclopropylethyl]piperazine
CID 171289842
1-[(S)-[4-chloro-3-(trifluoromethyl)phenyl]-cyclobutylmethyl]piperazine
CID 171180022
1-[(1S)-1-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]piperazine;hydrochloride
CID 171165445
1-[(1S)-2-cyclopropyl-1-(4-fluorophenyl)ethyl]piperazine;dihydrochloride
CID 171273249

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyclopropylethyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1S)-1-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyclopropylethyl]piperazine;dihydrochloride (CID 171279186) is 1-[(1S)-1-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyclopropylethyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1S)-1-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyclopropylethyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1S)-1-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyclopropylethyl]piperazine;dihydrochloride is Cl.Cl.FC(F)(F)c1cc([C@H](CC2CC2)N2CCNCC2)ccc1Cl.
What is the InChIKey of 1-[(1S)-1-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyclopropylethyl]piperazine;dihydrochloride?
The InChIKey is MSXVNMYZEQQFOH-CKUXDGONSA-N. The full InChI is InChI=1S/C16H20ClF3N2.2ClH/c17-14-4-3-12(10-13(14)16(18,19)20)15(9-11-1-2-11)22-7-5-21-6-8-22;;/h3-4,10-11,15,21H,1-2,5-9H2;2*1H/t15-;;/m0../s1.
What are the key properties of 1-[(1S)-1-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyclopropylethyl]piperazine;dihydrochloride?
1-[(1S)-1-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyclopropylethyl]piperazine;dihydrochloride has a molecular weight of 405.72 g/mol, XLogP of 4.95, 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-chloro-3-(trifluoromethyl)phenyl]-2-cyclopropylethyl]piperazine;dihydrochloride is sourced from PubChem (CID 171279186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).