1-[(1S)-1-(4-fluoro-2-methylphenyl)-3-methylbut-3-enyl]piperazine

C16H23FN2 — CID 171275277

IUPAC1-[(1S)-1-(4-fluoro-2-methylphenyl)-3-methylbut-3-enyl]piperazine
SMILESC=C(C)C[C@@H](c1ccc(F)cc1C)N1CCNCC1
InChIInChI=1S/C16H23FN2/c1-12(2)10-16(19-8-6-18-7-9-19)15-5-4-14(17)11-13(15)3/h4-5,11,16,18H,1,6-10H2,2-3H3/t16-/m0/s1
InChIKeyZXTCZPSCZGBMDN-INIZCTEOSA-N
MW262.37 g/mol
LogP3.05
Rot. Bonds4

About 1-[(1S)-1-(4-fluoro-2-methylphenyl)-3-methylbut-3-enyl]piperazine

1-[(1S)-1-(4-fluoro-2-methylphenyl)-3-methylbut-3-enyl]piperazine (PubChem CID 171275277) has the molecular formula C16H23FN2 and a molecular weight of 262.37 g/mol. Its IUPAC name is 1-[(1S)-1-(4-fluoro-2-methylphenyl)-3-methylbut-3-enyl]piperazine.

Molecular Properties

Compound Name1-[(1S)-1-(4-fluoro-2-methylphenyl)-3-methylbut-3-enyl]piperazine
PubChem CID171275277
Molecular FormulaC16H23FN2
Molecular Weight262.37 g/mol
Exact Mass262.18
IUPAC Name1-[(1S)-1-(4-fluoro-2-methylphenyl)-3-methylbut-3-enyl]piperazine
SMILESC=C(C)C[C@@H](c1ccc(F)cc1C)N1CCNCC1
InChIInChI=1S/C16H23FN2/c1-12(2)10-16(19-8-6-18-7-9-19)15-5-4-14(17)11-13(15)3/h4-5,11,16,18H,1,6-10H2,2-3H3/t16-/m0/s1
InChIKeyZXTCZPSCZGBMDN-INIZCTEOSA-N
XLogP3.05
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.37
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

1-[(1S)-1-(2,4-difluorophenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride
CID 171273180
4-fluoro-2-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride
CID 171285748
1-[(1R)-1-(2-bromo-5-fluorophenyl)-3-methylbut-3-enyl]piperazine
CID 171288509
1-[(1R)-1-(2-bromo-5-fluorophenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride
CID 171288510
1-[(1S)-1-(4-fluorophenyl)-3-methylbut-3-enyl]piperazine
CID 171273254
1-[(1R)-1-(4-fluorophenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride
CID 171285883
1-[(1R)-1-(2-fluoro-5-methylphenyl)-3-methylbut-3-enyl]piperazine
CID 171289562
1-[(1R)-3,3,3-trifluoro-1-(4-fluoro-2-methylphenyl)propyl]piperazine;hydrochloride
CID 171168966
1-[(1R)-1-(4-fluoro-2-methylphenyl)pent-4-enyl]piperazine
CID 171287903
1-[(1S)-1-(2,5-dimethylphenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride
CID 171283999
(3S)-3-(4-fluoro-2-methylphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171305920
1-[(1R)-1-(3-fluorophenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride
CID 171285907

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(4-fluoro-2-methylphenyl)-3-methylbut-3-enyl]piperazine?
The IUPAC name of 1-[(1S)-1-(4-fluoro-2-methylphenyl)-3-methylbut-3-enyl]piperazine (CID 171275277) is 1-[(1S)-1-(4-fluoro-2-methylphenyl)-3-methylbut-3-enyl]piperazine.
What is the SMILES notation for 1-[(1S)-1-(4-fluoro-2-methylphenyl)-3-methylbut-3-enyl]piperazine?
The canonical SMILES for 1-[(1S)-1-(4-fluoro-2-methylphenyl)-3-methylbut-3-enyl]piperazine is C=C(C)C[C@@H](c1ccc(F)cc1C)N1CCNCC1.
What is the InChIKey of 1-[(1S)-1-(4-fluoro-2-methylphenyl)-3-methylbut-3-enyl]piperazine?
The InChIKey is ZXTCZPSCZGBMDN-INIZCTEOSA-N. The full InChI is InChI=1S/C16H23FN2/c1-12(2)10-16(19-8-6-18-7-9-19)15-5-4-14(17)11-13(15)3/h4-5,11,16,18H,1,6-10H2,2-3H3/t16-/m0/s1.
What are the key properties of 1-[(1S)-1-(4-fluoro-2-methylphenyl)-3-methylbut-3-enyl]piperazine?
1-[(1S)-1-(4-fluoro-2-methylphenyl)-3-methylbut-3-enyl]piperazine has a molecular weight of 262.37 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-(4-fluoro-2-methylphenyl)-3-methylbut-3-enyl]piperazine is sourced from PubChem (CID 171275277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).