1-[(1S)-1-(2,4,6-trifluorophenyl)but-3-enyl]piperazine;hydrochloride

C14H18ClF3N2 — CID 171164612

IUPAC1-[(1S)-1-(2,4,6-trifluorophenyl)but-3-enyl]piperazine;hydrochloride
SMILESC=CC[C@@H](c1c(F)cc(F)cc1F)N1CCNCC1.Cl
InChIInChI=1S/C14H17F3N2.ClH/c1-2-3-13(19-6-4-18-5-7-19)14-11(16)8-10(15)9-12(14)17;/h2,8-9,13,18H,1,3-7H2;1H/t13-;/m0./s1
InChIKeyWOOTXMVSYMSWJO-ZOWNYOTGSA-N
MW306.76 g/mol
LogP3.05
Rot. Bonds4

About 1-[(1S)-1-(2,4,6-trifluorophenyl)but-3-enyl]piperazine;hydrochloride

1-[(1S)-1-(2,4,6-trifluorophenyl)but-3-enyl]piperazine;hydrochloride (PubChem CID 171164612) has the molecular formula C14H18ClF3N2 and a molecular weight of 306.76 g/mol. Its IUPAC name is 1-[(1S)-1-(2,4,6-trifluorophenyl)but-3-enyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-[(1S)-1-(2,4,6-trifluorophenyl)but-3-enyl]piperazine;hydrochloride
PubChem CID171164612
Molecular FormulaC14H18ClF3N2
Molecular Weight306.76 g/mol
Exact Mass306.11
IUPAC Name1-[(1S)-1-(2,4,6-trifluorophenyl)but-3-enyl]piperazine;hydrochloride
SMILESC=CC[C@@H](c1c(F)cc(F)cc1F)N1CCNCC1.Cl
InChIInChI=1S/C14H17F3N2.ClH/c1-2-3-13(19-6-4-18-5-7-19)14-11(16)8-10(15)9-12(14)17;/h2,8-9,13,18H,1,3-7H2;1H/t13-;/m0./s1
InChIKeyWOOTXMVSYMSWJO-ZOWNYOTGSA-N
XLogP3.05
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.76
LogP ≤ 53.05
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

3,5-difluoro-2-[(1S)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride
CID 171297648
1-[(1S)-1-(4-bromo-2,6-difluorophenyl)but-3-enyl]piperazine;dihydrochloride
CID 171278608
1-[(1R)-1-(2,6-difluorophenyl)but-3-enyl]piperazine;hydrochloride
CID 171169529
1-[(1R)-1-(2,4,6-trifluorophenyl)propyl]piperazine;hydrochloride
CID 171169950
(2R)-2-piperazin-1-yl-2-(2,4,6-trifluorophenyl)ethanol;hydrochloride
CID 171174411
1-[(1S)-1-(2,4-difluorophenyl)but-3-enyl]piperazine
CID 171163003
1-[(1R)-2-cyclopropyl-1-(2,4,6-trifluorophenyl)ethyl]piperazine;hydrochloride
CID 171169982
1-[(1R)-2-cyclopropyl-1-(2,4,6-trifluorophenyl)ethyl]piperazine
CID 171169981
1-[(1S)-3-methyl-1-(2,4,6-trifluorophenyl)but-3-enyl]piperazine;dihydrochloride
CID 171277543
1-[(1R)-3-fluoro-1-(2,4,6-trifluorophenyl)propyl]piperazine
CID 171169905
1-[(1S)-1-(3-bromo-5-fluorophenyl)but-3-enyl]piperazine
CID 171163997
1-[(1R)-1-(2,6-difluoro-3-methylphenyl)but-3-enyl]piperazine;dihydrochloride
CID 171293015

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(2,4,6-trifluorophenyl)but-3-enyl]piperazine;hydrochloride?
The IUPAC name of 1-[(1S)-1-(2,4,6-trifluorophenyl)but-3-enyl]piperazine;hydrochloride (CID 171164612) is 1-[(1S)-1-(2,4,6-trifluorophenyl)but-3-enyl]piperazine;hydrochloride.
What is the SMILES notation for 1-[(1S)-1-(2,4,6-trifluorophenyl)but-3-enyl]piperazine;hydrochloride?
The canonical SMILES for 1-[(1S)-1-(2,4,6-trifluorophenyl)but-3-enyl]piperazine;hydrochloride is C=CC[C@@H](c1c(F)cc(F)cc1F)N1CCNCC1.Cl.
What is the InChIKey of 1-[(1S)-1-(2,4,6-trifluorophenyl)but-3-enyl]piperazine;hydrochloride?
The InChIKey is WOOTXMVSYMSWJO-ZOWNYOTGSA-N. The full InChI is InChI=1S/C14H17F3N2.ClH/c1-2-3-13(19-6-4-18-5-7-19)14-11(16)8-10(15)9-12(14)17;/h2,8-9,13,18H,1,3-7H2;1H/t13-;/m0./s1.
What are the key properties of 1-[(1S)-1-(2,4,6-trifluorophenyl)but-3-enyl]piperazine;hydrochloride?
1-[(1S)-1-(2,4,6-trifluorophenyl)but-3-enyl]piperazine;hydrochloride has a molecular weight of 306.76 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(2,4,6-trifluorophenyl)but-3-enyl]piperazine;hydrochloride is sourced from PubChem (CID 171164612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).