1-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]-3-methylbut-3-enyl]piperazine;dihydrochloride

C16H22Cl2F4N2 — CID 171292740

IUPAC1-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]-3-methylbut-3-enyl]piperazine;dihydrochloride
SMILESC=C(C)C[C@H](c1ccc(C(F)(F)F)c(F)c1)N1CCNCC1.Cl.Cl
InChIInChI=1S/C16H20F4N2.2ClH/c1-11(2)9-15(22-7-5-21-6-8-22)12-3-4-13(14(17)10-12)16(18,19)20;;/h3-4,10,15,21H,1,5-9H2,2H3;2*1H/t15-;;/m1../s1
InChIKeyYKPHWFBXMPJUKZ-QCUBGVIVSA-N
MW389.26 g/mol
LogP4.60
Rot. Bonds4

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

1-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]-3-methylbut-3-enyl]piperazine;dihydrochloride (PubChem CID 171292740) has the molecular formula C16H22Cl2F4N2 and a molecular weight of 389.26 g/mol. Its IUPAC name is 1-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]-3-methylbut-3-enyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]-3-methylbut-3-enyl]piperazine;dihydrochloride
PubChem CID171292740
Molecular FormulaC16H22Cl2F4N2
Molecular Weight389.26 g/mol
Exact Mass388.11
IUPAC Name1-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]-3-methylbut-3-enyl]piperazine;dihydrochloride
SMILESC=C(C)C[C@H](c1ccc(C(F)(F)F)c(F)c1)N1CCNCC1.Cl.Cl
InChIInChI=1S/C16H20F4N2.2ClH/c1-11(2)9-15(22-7-5-21-6-8-22)12-3-4-13(14(17)10-12)16(18,19)20;;/h3-4,10,15,21H,1,5-9H2,2H3;2*1H/t15-;;/m1../s1
InChIKeyYKPHWFBXMPJUKZ-QCUBGVIVSA-N
XLogP4.60
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.26
LogP ≤ 54.60
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-[(1S)-1-[4-chloro-3-(trifluoromethyl)phenyl]-3-methylbut-3-enyl]piperazine;dihydrochloride
CID 171279192
1-[(1R)-2-fluoro-1-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]piperazine;hydrochloride
CID 171182619
1-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]propyl]piperazine
CID 171171672
1-[(1R)-1-(4-fluorophenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride
CID 171285883
1-[(1S)-1-(4-fluorophenyl)-3-methylbut-3-enyl]piperazine
CID 171273254
2-fluoro-5-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]benzonitrile;dihydrochloride
CID 171293650
1-[(1R)-1-(3-fluorophenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride
CID 171285907
1-[(1R)-1-(4-chlorophenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride
CID 171294207
1-[(1R)-1-(4-chlorophenyl)-3-methylbut-3-enyl]piperazine
CID 171294206
1-[(1R)-1-[2,4-bis(trifluoromethyl)phenyl]-3-methylbut-3-enyl]piperazine
CID 171293186
1-[(1R)-1-[3-bromo-5-(trifluoromethyl)phenyl]-3-methylbut-3-enyl]piperazine
CID 171291584
1-[(1S)-1-[3-fluoro-4-(trifluoromethyl)phenyl]-2,2-dimethylpropyl]piperazine;dihydrochloride
CID 171280114

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]-3-methylbut-3-enyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]-3-methylbut-3-enyl]piperazine;dihydrochloride (CID 171292740) is 1-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]-3-methylbut-3-enyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]-3-methylbut-3-enyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]-3-methylbut-3-enyl]piperazine;dihydrochloride is C=C(C)C[C@H](c1ccc(C(F)(F)F)c(F)c1)N1CCNCC1.Cl.Cl.
What is the InChIKey of 1-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]-3-methylbut-3-enyl]piperazine;dihydrochloride?
The InChIKey is YKPHWFBXMPJUKZ-QCUBGVIVSA-N. The full InChI is InChI=1S/C16H20F4N2.2ClH/c1-11(2)9-15(22-7-5-21-6-8-22)12-3-4-13(14(17)10-12)16(18,19)20;;/h3-4,10,15,21H,1,5-9H2,2H3;2*1H/t15-;;/m1../s1.
What are the key properties of 1-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]-3-methylbut-3-enyl]piperazine;dihydrochloride?
1-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]-3-methylbut-3-enyl]piperazine;dihydrochloride has a molecular weight of 389.26 g/mol, XLogP of 4.60, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-[3-fluoro-4-(trifluoromethyl)phenyl]-3-methylbut-3-enyl]piperazine;dihydrochloride is sourced from PubChem (CID 171292740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).