1-[(1S)-1-[4-fluoro-2-(trifluoromethyl)phenyl]but-3-enyl]piperazine

C15H18F4N2 — CID 171166015

IUPAC1-[(1S)-1-[4-fluoro-2-(trifluoromethyl)phenyl]but-3-enyl]piperazine
SMILESC=CC[C@@H](c1ccc(F)cc1C(F)(F)F)N1CCNCC1
InChIInChI=1S/C15H18F4N2/c1-2-3-14(21-8-6-20-7-9-21)12-5-4-11(16)10-13(12)15(17,18)19/h2,4-5,10,14,20H,1,3,6-9H2/t14-/m0/s1
InChIKeyZANAQAZLABTBML-AWEZNQCLSA-N
MW302.32 g/mol
LogP3.37
Rot. Bonds4

About 1-[(1S)-1-[4-fluoro-2-(trifluoromethyl)phenyl]but-3-enyl]piperazine

1-[(1S)-1-[4-fluoro-2-(trifluoromethyl)phenyl]but-3-enyl]piperazine (PubChem CID 171166015) has the molecular formula C15H18F4N2 and a molecular weight of 302.32 g/mol. Its IUPAC name is 1-[(1S)-1-[4-fluoro-2-(trifluoromethyl)phenyl]but-3-enyl]piperazine.

Molecular Properties

Compound Name1-[(1S)-1-[4-fluoro-2-(trifluoromethyl)phenyl]but-3-enyl]piperazine
PubChem CID171166015
Molecular FormulaC15H18F4N2
Molecular Weight302.32 g/mol
Exact Mass302.14
IUPAC Name1-[(1S)-1-[4-fluoro-2-(trifluoromethyl)phenyl]but-3-enyl]piperazine
SMILESC=CC[C@@H](c1ccc(F)cc1C(F)(F)F)N1CCNCC1
InChIInChI=1S/C15H18F4N2/c1-2-3-14(21-8-6-20-7-9-21)12-5-4-11(16)10-13(12)15(17,18)19/h2,4-5,10,14,20H,1,3,6-9H2/t14-/m0/s1
InChIKeyZANAQAZLABTBML-AWEZNQCLSA-N
XLogP3.37
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.32
LogP ≤ 53.37
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-(2,4-difluorophenyl)but-3-enyl]piperazine
CID 171163003
1-[(1R)-1-(2-chloro-4-fluorophenyl)but-3-enyl]piperazine
CID 171169563
1-[(1S)-1-(2-chloro-4-fluorophenyl)but-3-enyl]piperazine;dihydrochloride
CID 171277022
1-[(1S)-1-[4-fluoro-2-(trifluoromethyl)phenyl]butyl]piperazine;hydrochloride
CID 171166024
1-[(1S)-1-[2-fluoro-3-(trifluoromethyl)phenyl]but-3-enyl]piperazine;hydrochloride
CID 171165572
1-[(1S)-1-[4-fluoro-2-(trifluoromethyl)phenyl]-3-methylbutyl]piperazine;hydrochloride
CID 171166040
1-[(1R)-1-[4-fluoro-2-(trifluoromethyl)phenyl]-4-methylpentyl]piperazine
CID 171311061
1-[(1R)-1-(4-fluoro-2-nitrophenyl)but-3-enyl]piperazine
CID 171290810
1-[(1R)-1-[4-fluoro-3-(trifluoromethyl)phenyl]but-3-enyl]piperazine;hydrochloride
CID 171169186
1-[1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]piperazine
CID 117109406
1-[(1R)-2,2,2-trifluoro-1-[4-fluoro-2-(trifluoromethyl)phenyl]ethyl]piperazine
CID 171180338
1-[(1R)-1-[2-chloro-5-(trifluoromethyl)phenyl]but-3-enyl]piperazine;dihydrochloride
CID 171292774

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-[4-fluoro-2-(trifluoromethyl)phenyl]but-3-enyl]piperazine?
The IUPAC name of 1-[(1S)-1-[4-fluoro-2-(trifluoromethyl)phenyl]but-3-enyl]piperazine (CID 171166015) is 1-[(1S)-1-[4-fluoro-2-(trifluoromethyl)phenyl]but-3-enyl]piperazine.
What is the SMILES notation for 1-[(1S)-1-[4-fluoro-2-(trifluoromethyl)phenyl]but-3-enyl]piperazine?
The canonical SMILES for 1-[(1S)-1-[4-fluoro-2-(trifluoromethyl)phenyl]but-3-enyl]piperazine is C=CC[C@@H](c1ccc(F)cc1C(F)(F)F)N1CCNCC1.
What is the InChIKey of 1-[(1S)-1-[4-fluoro-2-(trifluoromethyl)phenyl]but-3-enyl]piperazine?
The InChIKey is ZANAQAZLABTBML-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H18F4N2/c1-2-3-14(21-8-6-20-7-9-21)12-5-4-11(16)10-13(12)15(17,18)19/h2,4-5,10,14,20H,1,3,6-9H2/t14-/m0/s1.
What are the key properties of 1-[(1S)-1-[4-fluoro-2-(trifluoromethyl)phenyl]but-3-enyl]piperazine?
1-[(1S)-1-[4-fluoro-2-(trifluoromethyl)phenyl]but-3-enyl]piperazine has a molecular weight of 302.32 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-[4-fluoro-2-(trifluoromethyl)phenyl]but-3-enyl]piperazine is sourced from PubChem (CID 171166015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).