1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]but-3-enyl]piperazine;dihydrochloride

C16H20Cl2F6N2 — CID 171285468

IUPAC1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]but-3-enyl]piperazine;dihydrochloride
SMILESC=CC[C@H](c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCNCC1.Cl.Cl
InChIInChI=1S/C16H18F6N2.2ClH/c1-2-3-14(24-6-4-23-5-7-24)11-8-12(15(17,18)19)10-13(9-11)16(20,21)22;;/h2,8-10,14,23H,1,3-7H2;2*1H/t14-;;/m1../s1
InChIKeyNBSNNYYKEMQGLF-FMOMHUKBSA-N
MW425.24 g/mol
LogP5.09
Rot. Bonds4

About 1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]but-3-enyl]piperazine;dihydrochloride

1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]but-3-enyl]piperazine;dihydrochloride (PubChem CID 171285468) has the molecular formula C16H20Cl2F6N2 and a molecular weight of 425.24 g/mol. Its IUPAC name is 1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]but-3-enyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]but-3-enyl]piperazine;dihydrochloride
PubChem CID171285468
Molecular FormulaC16H20Cl2F6N2
Molecular Weight425.24 g/mol
Exact Mass424.09
IUPAC Name1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]but-3-enyl]piperazine;dihydrochloride
SMILESC=CC[C@H](c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCNCC1.Cl.Cl
InChIInChI=1S/C16H18F6N2.2ClH/c1-2-3-14(24-6-4-23-5-7-24)11-8-12(15(17,18)19)10-13(9-11)16(20,21)22;;/h2,8-10,14,23H,1,3-7H2;2*1H/t14-;;/m1../s1
InChIKeyNBSNNYYKEMQGLF-FMOMHUKBSA-N
XLogP5.09
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.24
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]but-3-enyl]piperazine;dihydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-2-fluoroethyl]piperazine;hydrochloride
CID 171181646
1-[(1S)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]but-3-enyl]piperazine;hydrochloride
CID 171167114
1-[(1R)-1-[4-fluoro-3-(trifluoromethyl)phenyl]but-3-enyl]piperazine;hydrochloride
CID 171169186
1-[(1R)-1-[2-bromo-5-(trifluoromethyl)phenyl]but-3-enyl]piperazine;dihydrochloride
CID 171291593
1-[(1R)-1-[3-chloro-4-(trifluoromethyl)phenyl]but-3-enyl]piperazine;hydrochloride
CID 171172870
1-[(1R)-1-[2-chloro-5-(trifluoromethyl)phenyl]but-3-enyl]piperazine;dihydrochloride
CID 171292774
1-[(1R)-1-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]but-3-enyl]piperazine;hydrochloride
CID 171172732
1-[(1S)-1-[3,5-bis(trifluoromethyl)phenyl]-4-methylpentyl]piperazine
CID 171309861
1-[(1R)-1-[3-chloro-5-(trifluoromethyl)phenyl]-2-fluoroethyl]piperazine
CID 171182810
1-[(1S)-1-[2-bromo-5-(trifluoromethyl)phenyl]but-3-enyl]piperazine
CID 171165215
1-[(1R)-1-[4-chloro-3-(trifluoromethyl)phenyl]but-3-enyl]piperazine
CID 171170793
1-[(1R)-1-[3-bromo-5-(trifluoromethoxy)phenyl]but-3-enyl]piperazine;hydrochloride
CID 171171045

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]but-3-enyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]but-3-enyl]piperazine;dihydrochloride (CID 171285468) is 1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]but-3-enyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]but-3-enyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]but-3-enyl]piperazine;dihydrochloride is C=CC[C@H](c1cc(C(F)(F)F)cc(C(F)(F)F)c1)N1CCNCC1.Cl.Cl.
What is the InChIKey of 1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]but-3-enyl]piperazine;dihydrochloride?
The InChIKey is NBSNNYYKEMQGLF-FMOMHUKBSA-N. The full InChI is InChI=1S/C16H18F6N2.2ClH/c1-2-3-14(24-6-4-23-5-7-24)11-8-12(15(17,18)19)10-13(9-11)16(20,21)22;;/h2,8-10,14,23H,1,3-7H2;2*1H/t14-;;/m1../s1.
What are the key properties of 1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]but-3-enyl]piperazine;dihydrochloride?
1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]but-3-enyl]piperazine;dihydrochloride has a molecular weight of 425.24 g/mol, XLogP of 5.09, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]but-3-enyl]piperazine;dihydrochloride is sourced from PubChem (CID 171285468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).