1-[(1S)-1-(4-chloro-3-fluorophenyl)prop-2-enyl]piperazine

C13H16ClFN2 — CID 171166426

IUPAC1-[(1S)-1-(4-chloro-3-fluorophenyl)prop-2-enyl]piperazine
SMILESC=C[C@@H](c1ccc(Cl)c(F)c1)N1CCNCC1
InChIInChI=1S/C13H16ClFN2/c1-2-13(17-7-5-16-6-8-17)10-3-4-11(14)12(15)9-10/h2-4,9,13,16H,1,5-8H2/t13-/m0/s1
InChIKeyVOALCJZBBYDBGN-ZDUSSCGKSA-N
MW254.74 g/mol
LogP2.61
Rot. Bonds3

About 1-[(1S)-1-(4-chloro-3-fluorophenyl)prop-2-enyl]piperazine

1-[(1S)-1-(4-chloro-3-fluorophenyl)prop-2-enyl]piperazine (PubChem CID 171166426) has the molecular formula C13H16ClFN2 and a molecular weight of 254.74 g/mol. Its IUPAC name is 1-[(1S)-1-(4-chloro-3-fluorophenyl)prop-2-enyl]piperazine.

Molecular Properties

Compound Name1-[(1S)-1-(4-chloro-3-fluorophenyl)prop-2-enyl]piperazine
PubChem CID171166426
Molecular FormulaC13H16ClFN2
Molecular Weight254.74 g/mol
Exact Mass254.10
IUPAC Name1-[(1S)-1-(4-chloro-3-fluorophenyl)prop-2-enyl]piperazine
SMILESC=C[C@@H](c1ccc(Cl)c(F)c1)N1CCNCC1
InChIInChI=1S/C13H16ClFN2/c1-2-13(17-7-5-16-6-8-17)10-3-4-11(14)12(15)9-10/h2-4,9,13,16H,1,5-8H2/t13-/m0/s1
InChIKeyVOALCJZBBYDBGN-ZDUSSCGKSA-N
XLogP2.61
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.74
LogP ≤ 52.61
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-(3-chloro-4-fluorophenyl)prop-2-enyl]piperazine
CID 171163445
1-[(1S)-1-(4-bromo-3-fluorophenyl)prop-2-enyl]piperazine
CID 171163518
1-[(1R)-1-(3-bromo-4-chlorophenyl)prop-2-enyl]piperazine;dihydrochloride
CID 171289468
1-[(1R)-1-(2-chloro-5-fluorophenyl)prop-2-enyl]piperazine
CID 171169915
1-[(1R)-1-[4-fluoro-3-(trifluoromethyl)phenyl]prop-2-enyl]piperazine
CID 171169179
1-[(1S)-1-(4-chloro-3-nitrophenyl)prop-2-enyl]piperazine
CID 171278348
1-[(1S)-1-(4-chloro-3-fluorophenyl)ethyl]piperazine;hydrochloride
CID 171166411
1-[(1R)-1-(2,3-dichloro-6-fluorophenyl)prop-2-enyl]piperazine;dihydrochloride
CID 171296365
1-[(1R)-1-(3,5-dichlorophenyl)prop-2-enyl]piperazine
CID 171288389
1-[(1R)-1-(3-chlorophenyl)prop-2-enyl]piperazine;dihydrochloride
CID 171286216
1-[(1R)-1-(4-chloro-2,6-difluorophenyl)prop-2-enyl]piperazine
CID 171172260
1-[(1R)-1-(2-chloro-3,6-difluorophenyl)prop-2-enyl]piperazine
CID 171171552

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(4-chloro-3-fluorophenyl)prop-2-enyl]piperazine?
The IUPAC name of 1-[(1S)-1-(4-chloro-3-fluorophenyl)prop-2-enyl]piperazine (CID 171166426) is 1-[(1S)-1-(4-chloro-3-fluorophenyl)prop-2-enyl]piperazine.
What is the SMILES notation for 1-[(1S)-1-(4-chloro-3-fluorophenyl)prop-2-enyl]piperazine?
The canonical SMILES for 1-[(1S)-1-(4-chloro-3-fluorophenyl)prop-2-enyl]piperazine is C=C[C@@H](c1ccc(Cl)c(F)c1)N1CCNCC1.
What is the InChIKey of 1-[(1S)-1-(4-chloro-3-fluorophenyl)prop-2-enyl]piperazine?
The InChIKey is VOALCJZBBYDBGN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H16ClFN2/c1-2-13(17-7-5-16-6-8-17)10-3-4-11(14)12(15)9-10/h2-4,9,13,16H,1,5-8H2/t13-/m0/s1.
What are the key properties of 1-[(1S)-1-(4-chloro-3-fluorophenyl)prop-2-enyl]piperazine?
1-[(1S)-1-(4-chloro-3-fluorophenyl)prop-2-enyl]piperazine has a molecular weight of 254.74 g/mol, XLogP of 2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(4-chloro-3-fluorophenyl)prop-2-enyl]piperazine is sourced from PubChem (CID 171166426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).