1-[(1R)-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]pent-4-enyl]piperazine;dihydrochloride

C17H21Cl2F7N2 — CID 171296681

IUPAC1-[(1R)-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]pent-4-enyl]piperazine;dihydrochloride
SMILESC=CCC[C@H](c1c(F)cc(C(F)(F)F)cc1C(F)(F)F)N1CCNCC1.Cl.Cl
InChIInChI=1S/C17H19F7N2.2ClH/c1-2-3-4-14(26-7-5-25-6-8-26)15-12(17(22,23)24)9-11(10-13(15)18)16(19,20)21;;/h2,9-10,14,25H,1,3-8H2;2*1H/t14-;;/m1../s1
InChIKeySTFPSMRXHQHJHS-FMOMHUKBSA-N
MW457.26 g/mol
LogP5.62
Rot. Bonds5

About 1-[(1R)-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]pent-4-enyl]piperazine;dihydrochloride

1-[(1R)-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]pent-4-enyl]piperazine;dihydrochloride (PubChem CID 171296681) has the molecular formula C17H21Cl2F7N2 and a molecular weight of 457.26 g/mol. Its IUPAC name is 1-[(1R)-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]pent-4-enyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1R)-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]pent-4-enyl]piperazine;dihydrochloride
PubChem CID171296681
Molecular FormulaC17H21Cl2F7N2
Molecular Weight457.26 g/mol
Exact Mass456.10
IUPAC Name1-[(1R)-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]pent-4-enyl]piperazine;dihydrochloride
SMILESC=CCC[C@H](c1c(F)cc(C(F)(F)F)cc1C(F)(F)F)N1CCNCC1.Cl.Cl
InChIInChI=1S/C17H19F7N2.2ClH/c1-2-3-4-14(26-7-5-25-6-8-26)15-12(17(22,23)24)9-11(10-13(15)18)16(19,20)21;;/h2,9-10,14,25H,1,3-8H2;2*1H/t14-;;/m1../s1
InChIKeySTFPSMRXHQHJHS-FMOMHUKBSA-N
XLogP5.62
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.26
LogP ≤ 55.62
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-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]butyl]piperazine;dihydrochloride
CID 171296676
1-[(1R)-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]-4-methylpentyl]piperazine
CID 171311313
(4S)-4-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]-4-piperazin-1-ylbutan-1-ol
CID 171174858
1-[(1S)-2-cyclopropyl-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]ethyl]piperazine;hydrochloride
CID 171167831
1-[(1R)-3,3-difluoro-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]propyl]piperazine;hydrochloride
CID 171178106
1-[(1S)-3,3-difluoro-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]propyl]piperazine
CID 171181492
1-[(1R)-2,2,2-trifluoro-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]ethyl]piperazine;dihydrochloride
CID 171284041
1-[(1S)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]pent-4-enyl]piperazine
CID 171279959
1-[(1R)-1-[3-(trifluoromethyl)phenyl]pent-4-enyl]piperazine;dihydrochloride
CID 171291315
1-[(1R)-1-[2-methoxy-4,6-bis(trifluoromethyl)phenyl]but-3-enyl]piperazine;hydrochloride
CID 171172732
1-[(1S)-1-[2-bromo-5-(trifluoromethyl)phenyl]pent-4-enyl]piperazine
CID 171278983
1-[(1R)-2,2-difluoro-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]ethyl]piperazine
CID 171284042

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]pent-4-enyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1R)-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]pent-4-enyl]piperazine;dihydrochloride (CID 171296681) is 1-[(1R)-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]pent-4-enyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1R)-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]pent-4-enyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1R)-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]pent-4-enyl]piperazine;dihydrochloride is C=CCC[C@H](c1c(F)cc(C(F)(F)F)cc1C(F)(F)F)N1CCNCC1.Cl.Cl.
What is the InChIKey of 1-[(1R)-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]pent-4-enyl]piperazine;dihydrochloride?
The InChIKey is STFPSMRXHQHJHS-FMOMHUKBSA-N. The full InChI is InChI=1S/C17H19F7N2.2ClH/c1-2-3-4-14(26-7-5-25-6-8-26)15-12(17(22,23)24)9-11(10-13(15)18)16(19,20)21;;/h2,9-10,14,25H,1,3-8H2;2*1H/t14-;;/m1../s1.
What are the key properties of 1-[(1R)-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]pent-4-enyl]piperazine;dihydrochloride?
1-[(1R)-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]pent-4-enyl]piperazine;dihydrochloride has a molecular weight of 457.26 g/mol, XLogP of 5.62, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]pent-4-enyl]piperazine;dihydrochloride is sourced from PubChem (CID 171296681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).