1-[(1S)-1-[4-chloro-3-(trifluoromethyl)phenyl]-3-methylbut-3-enyl]piperazine;dihydrochloride

C16H22Cl3F3N2 — CID 171279192

IUPAC1-[(1S)-1-[4-chloro-3-(trifluoromethyl)phenyl]-3-methylbut-3-enyl]piperazine;dihydrochloride
SMILESC=C(C)C[C@@H](c1ccc(Cl)c(C(F)(F)F)c1)N1CCNCC1.Cl.Cl
InChIInChI=1S/C16H20ClF3N2.2ClH/c1-11(2)9-15(22-7-5-21-6-8-22)12-3-4-14(17)13(10-12)16(18,19)20;;/h3-4,10,15,21H,1,5-9H2,2H3;2*1H/t15-;;/m0../s1
InChIKeyIIAUREDCTXBWCH-CKUXDGONSA-N
MW405.72 g/mol
LogP5.11
Rot. Bonds4

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

1-[(1S)-1-[4-chloro-3-(trifluoromethyl)phenyl]-3-methylbut-3-enyl]piperazine;dihydrochloride (PubChem CID 171279192) 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]-3-methylbut-3-enyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1S)-1-[4-chloro-3-(trifluoromethyl)phenyl]-3-methylbut-3-enyl]piperazine;dihydrochloride
PubChem CID171279192
Molecular FormulaC16H22Cl3F3N2
Molecular Weight405.72 g/mol
Exact Mass404.08
IUPAC Name1-[(1S)-1-[4-chloro-3-(trifluoromethyl)phenyl]-3-methylbut-3-enyl]piperazine;dihydrochloride
SMILESC=C(C)C[C@@H](c1ccc(Cl)c(C(F)(F)F)c1)N1CCNCC1.Cl.Cl
InChIInChI=1S/C16H20ClF3N2.2ClH/c1-11(2)9-15(22-7-5-21-6-8-22)12-3-4-14(17)13(10-12)16(18,19)20;;/h3-4,10,15,21H,1,5-9H2,2H3;2*1H/t15-;;/m0../s1
InChIKeyIIAUREDCTXBWCH-CKUXDGONSA-N
XLogP5.11
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.72
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]-3-methylbut-3-enyl]piperazine;dihydrochloride
CID 171292740
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
(3R)-3-[4-chloro-3-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropan-1-ol
CID 171173820
1-[(1R)-1-[4-chloro-3-(trifluoromethyl)phenyl]but-3-enyl]piperazine
CID 171170793
1-[(1R)-1-[2-chloro-5-(trifluoromethyl)phenyl]-3-methylbut-3-enyl]piperazine;dihydrochloride
CID 171292792
1-[(1S)-1-[4-chloro-3-(trifluoromethyl)phenyl]-2-cyclopropylethyl]piperazine;dihydrochloride
CID 171279186
1-[(1R)-1-(4-chlorophenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride
CID 171294207
1-[(1S)-1-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]piperazine;hydrochloride
CID 171165445
(3R)-3-[4-chloro-3-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropanenitrile
CID 171306897
1-[(1R)-1-(4-chlorophenyl)-3-methylbut-3-enyl]piperazine
CID 171294206
1-[(1R)-1-(4-fluorophenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride
CID 171285883

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-[4-chloro-3-(trifluoromethyl)phenyl]-3-methylbut-3-enyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1S)-1-[4-chloro-3-(trifluoromethyl)phenyl]-3-methylbut-3-enyl]piperazine;dihydrochloride (CID 171279192) is 1-[(1S)-1-[4-chloro-3-(trifluoromethyl)phenyl]-3-methylbut-3-enyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1S)-1-[4-chloro-3-(trifluoromethyl)phenyl]-3-methylbut-3-enyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1S)-1-[4-chloro-3-(trifluoromethyl)phenyl]-3-methylbut-3-enyl]piperazine;dihydrochloride is C=C(C)C[C@@H](c1ccc(Cl)c(C(F)(F)F)c1)N1CCNCC1.Cl.Cl.
What is the InChIKey of 1-[(1S)-1-[4-chloro-3-(trifluoromethyl)phenyl]-3-methylbut-3-enyl]piperazine;dihydrochloride?
The InChIKey is IIAUREDCTXBWCH-CKUXDGONSA-N. The full InChI is InChI=1S/C16H20ClF3N2.2ClH/c1-11(2)9-15(22-7-5-21-6-8-22)12-3-4-14(17)13(10-12)16(18,19)20;;/h3-4,10,15,21H,1,5-9H2,2H3;2*1H/t15-;;/m0../s1.
What are the key properties of 1-[(1S)-1-[4-chloro-3-(trifluoromethyl)phenyl]-3-methylbut-3-enyl]piperazine;dihydrochloride?
1-[(1S)-1-[4-chloro-3-(trifluoromethyl)phenyl]-3-methylbut-3-enyl]piperazine;dihydrochloride has a molecular weight of 405.72 g/mol, XLogP of 5.11, 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]-3-methylbut-3-enyl]piperazine;dihydrochloride is sourced from PubChem (CID 171279192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).