1-[(1S)-1-[2-fluoro-3-(trifluoromethyl)phenyl]but-3-enyl]piperazine;hydrochloride

C15H19ClF4N2 — CID 171165572

IUPAC1-[(1S)-1-[2-fluoro-3-(trifluoromethyl)phenyl]but-3-enyl]piperazine;hydrochloride
SMILESC=CC[C@@H](c1cccc(C(F)(F)F)c1F)N1CCNCC1.Cl
InChIInChI=1S/C15H18F4N2.ClH/c1-2-4-13(21-9-7-20-8-10-21)11-5-3-6-12(14(11)16)15(17,18)19;/h2-3,5-6,13,20H,1,4,7-10H2;1H/t13-;/m0./s1
InChIKeyAILFCHSMQQQQLW-ZOWNYOTGSA-N
MW338.78 g/mol
LogP3.79
Rot. Bonds4

About 1-[(1S)-1-[2-fluoro-3-(trifluoromethyl)phenyl]but-3-enyl]piperazine;hydrochloride

1-[(1S)-1-[2-fluoro-3-(trifluoromethyl)phenyl]but-3-enyl]piperazine;hydrochloride (PubChem CID 171165572) has the molecular formula C15H19ClF4N2 and a molecular weight of 338.78 g/mol. Its IUPAC name is 1-[(1S)-1-[2-fluoro-3-(trifluoromethyl)phenyl]but-3-enyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-[(1S)-1-[2-fluoro-3-(trifluoromethyl)phenyl]but-3-enyl]piperazine;hydrochloride
PubChem CID171165572
Molecular FormulaC15H19ClF4N2
Molecular Weight338.78 g/mol
Exact Mass338.12
IUPAC Name1-[(1S)-1-[2-fluoro-3-(trifluoromethyl)phenyl]but-3-enyl]piperazine;hydrochloride
SMILESC=CC[C@@H](c1cccc(C(F)(F)F)c1F)N1CCNCC1.Cl
InChIInChI=1S/C15H18F4N2.ClH/c1-2-4-13(21-9-7-20-8-10-21)11-5-3-6-12(14(11)16)15(17,18)19;/h2-3,5-6,13,20H,1,4,7-10H2;1H/t13-;/m0./s1
InChIKeyAILFCHSMQQQQLW-ZOWNYOTGSA-N
XLogP3.79
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.78
LogP ≤ 53.79
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)-3-fluoro-1-[2-fluoro-3-(trifluoromethyl)phenyl]propyl]piperazine;hydrochloride
CID 171170871
1-[(1S)-2-cyclopropyl-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]piperazine
CID 171165589
1-[(1S)-1-(3-bromo-2-fluorophenyl)but-3-enyl]piperazine
CID 171163917
1-[(1S)-1-[4-fluoro-2-(trifluoromethyl)phenyl]but-3-enyl]piperazine
CID 171166015
1-[(1R)-1-(2-fluoro-3-methoxyphenyl)but-3-enyl]piperazine;dihydrochloride
CID 171290555
1-[(1R)-1-(2-bromo-3-fluorophenyl)but-3-enyl]piperazine;dihydrochloride
CID 171289859
1-[(1R)-1-[2-fluoro-3-(trifluoromethyl)phenyl]ethyl]piperazine;hydrochloride
CID 171170943
1-[(1R)-1-[2-(trifluoromethoxy)phenyl]but-3-enyl]piperazine;hydrochloride
CID 171172093
1-[(1R)-1-(2,6-difluorophenyl)but-3-enyl]piperazine;hydrochloride
CID 171169529
1-[(1S)-2-fluoro-1-[2-(trifluoromethyl)phenyl]ethyl]piperazine;hydrochloride
CID 171181940
1-[(1R)-1-[4-fluoro-3-(trifluoromethyl)phenyl]but-3-enyl]piperazine;hydrochloride
CID 171169186
1-[(1S)-1-(2-iodophenyl)but-3-enyl]piperazine;dihydrochloride
CID 171280664

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-[2-fluoro-3-(trifluoromethyl)phenyl]but-3-enyl]piperazine;hydrochloride?
The IUPAC name of 1-[(1S)-1-[2-fluoro-3-(trifluoromethyl)phenyl]but-3-enyl]piperazine;hydrochloride (CID 171165572) is 1-[(1S)-1-[2-fluoro-3-(trifluoromethyl)phenyl]but-3-enyl]piperazine;hydrochloride.
What is the SMILES notation for 1-[(1S)-1-[2-fluoro-3-(trifluoromethyl)phenyl]but-3-enyl]piperazine;hydrochloride?
The canonical SMILES for 1-[(1S)-1-[2-fluoro-3-(trifluoromethyl)phenyl]but-3-enyl]piperazine;hydrochloride is C=CC[C@@H](c1cccc(C(F)(F)F)c1F)N1CCNCC1.Cl.
What is the InChIKey of 1-[(1S)-1-[2-fluoro-3-(trifluoromethyl)phenyl]but-3-enyl]piperazine;hydrochloride?
The InChIKey is AILFCHSMQQQQLW-ZOWNYOTGSA-N. The full InChI is InChI=1S/C15H18F4N2.ClH/c1-2-4-13(21-9-7-20-8-10-21)11-5-3-6-12(14(11)16)15(17,18)19;/h2-3,5-6,13,20H,1,4,7-10H2;1H/t13-;/m0./s1.
What are the key properties of 1-[(1S)-1-[2-fluoro-3-(trifluoromethyl)phenyl]but-3-enyl]piperazine;hydrochloride?
1-[(1S)-1-[2-fluoro-3-(trifluoromethyl)phenyl]but-3-enyl]piperazine;hydrochloride has a molecular weight of 338.78 g/mol, XLogP of 3.79, 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-fluoro-3-(trifluoromethyl)phenyl]but-3-enyl]piperazine;hydrochloride is sourced from PubChem (CID 171165572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).