1-[(1S)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]pent-4-enyl]piperazine

C16H19ClF4N2 — CID 171279959

IUPAC1-[(1S)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]pent-4-enyl]piperazine
SMILESC=CCC[C@@H](c1cc(C(F)(F)F)cc(Cl)c1F)N1CCNCC1
InChIInChI=1S/C16H19ClF4N2/c1-2-3-4-14(23-7-5-22-6-8-23)12-9-11(16(19,20)21)10-13(17)15(12)18/h2,9-10,14,22H,1,3-8H2/t14-/m0/s1
InChIKeyLEQOVWIWKNGODM-AWEZNQCLSA-N
MW350.79 g/mol
LogP4.41
Rot. Bonds5

About 1-[(1S)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]pent-4-enyl]piperazine

1-[(1S)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]pent-4-enyl]piperazine (PubChem CID 171279959) has the molecular formula C16H19ClF4N2 and a molecular weight of 350.79 g/mol. Its IUPAC name is 1-[(1S)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]pent-4-enyl]piperazine.

Molecular Properties

Compound Name1-[(1S)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]pent-4-enyl]piperazine
PubChem CID171279959
Molecular FormulaC16H19ClF4N2
Molecular Weight350.79 g/mol
Exact Mass350.12
IUPAC Name1-[(1S)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]pent-4-enyl]piperazine
SMILESC=CCC[C@@H](c1cc(C(F)(F)F)cc(Cl)c1F)N1CCNCC1
InChIInChI=1S/C16H19ClF4N2/c1-2-3-4-14(23-7-5-22-6-8-23)12-9-11(16(19,20)21)10-13(17)15(12)18/h2,9-10,14,22H,1,3-8H2/t14-/m0/s1
InChIKeyLEQOVWIWKNGODM-AWEZNQCLSA-N
XLogP4.41
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.79
LogP ≤ 54.41
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

(3S)-3-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropan-1-ol
CID 171174691
1-[(1S)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2-fluoroethyl]piperazine
CID 171182017
1-[(1S)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2-fluoroethyl]piperazine;dihydrochloride
CID 171292565
(2R)-2-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2-piperazin-1-ylethanol
CID 171174689
1-[(1S)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-3,3,3-trifluoropropyl]piperazine;dihydrochloride
CID 171302886
1-[(1R)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-3,3-difluoropropyl]piperazine
CID 171177046
1-[(1S)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]propyl]piperazine;dihydrochloride
CID 171279938
1-[(1S)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]prop-2-enyl]piperazine
CID 171166065
1-[(1S)-1-[2-bromo-5-(trifluoromethyl)phenyl]pent-4-enyl]piperazine
CID 171278983
1-[(1S)-1-(5-chloro-2-fluorophenyl)pent-4-enyl]piperazine
CID 171275471
1-[(1R)-1-[2-fluoro-4,6-bis(trifluoromethyl)phenyl]pent-4-enyl]piperazine;dihydrochloride
CID 171296681
1-[(1R)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2,2-difluoroethyl]piperazine
CID 171279941

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]pent-4-enyl]piperazine?
The IUPAC name of 1-[(1S)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]pent-4-enyl]piperazine (CID 171279959) is 1-[(1S)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]pent-4-enyl]piperazine.
What is the SMILES notation for 1-[(1S)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]pent-4-enyl]piperazine?
The canonical SMILES for 1-[(1S)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]pent-4-enyl]piperazine is C=CCC[C@@H](c1cc(C(F)(F)F)cc(Cl)c1F)N1CCNCC1.
What is the InChIKey of 1-[(1S)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]pent-4-enyl]piperazine?
The InChIKey is LEQOVWIWKNGODM-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H19ClF4N2/c1-2-3-4-14(23-7-5-22-6-8-23)12-9-11(16(19,20)21)10-13(17)15(12)18/h2,9-10,14,22H,1,3-8H2/t14-/m0/s1.
What are the key properties of 1-[(1S)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]pent-4-enyl]piperazine?
1-[(1S)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]pent-4-enyl]piperazine has a molecular weight of 350.79 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]pent-4-enyl]piperazine is sourced from PubChem (CID 171279959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).