1-[(1R)-1-(2-fluoro-5-methylphenyl)-3-methylbut-3-enyl]piperazine

C16H23FN2 — CID 171289562

IUPAC1-[(1R)-1-(2-fluoro-5-methylphenyl)-3-methylbut-3-enyl]piperazine
SMILESC=C(C)C[C@H](c1cc(C)ccc1F)N1CCNCC1
InChIInChI=1S/C16H23FN2/c1-12(2)10-16(19-8-6-18-7-9-19)14-11-13(3)4-5-15(14)17/h4-5,11,16,18H,1,6-10H2,2-3H3/t16-/m1/s1
InChIKeyIZQNVLTUAWFQCK-MRXNPFEDSA-N
MW262.37 g/mol
LogP3.05
Rot. Bonds4

About 1-[(1R)-1-(2-fluoro-5-methylphenyl)-3-methylbut-3-enyl]piperazine

1-[(1R)-1-(2-fluoro-5-methylphenyl)-3-methylbut-3-enyl]piperazine (PubChem CID 171289562) has the molecular formula C16H23FN2 and a molecular weight of 262.37 g/mol. Its IUPAC name is 1-[(1R)-1-(2-fluoro-5-methylphenyl)-3-methylbut-3-enyl]piperazine.

Molecular Properties

Compound Name1-[(1R)-1-(2-fluoro-5-methylphenyl)-3-methylbut-3-enyl]piperazine
PubChem CID171289562
Molecular FormulaC16H23FN2
Molecular Weight262.37 g/mol
Exact Mass262.18
IUPAC Name1-[(1R)-1-(2-fluoro-5-methylphenyl)-3-methylbut-3-enyl]piperazine
SMILESC=C(C)C[C@H](c1cc(C)ccc1F)N1CCNCC1
InChIInChI=1S/C16H23FN2/c1-12(2)10-16(19-8-6-18-7-9-19)14-11-13(3)4-5-15(14)17/h4-5,11,16,18H,1,6-10H2,2-3H3/t16-/m1/s1
InChIKeyIZQNVLTUAWFQCK-MRXNPFEDSA-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

4-methyl-2-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol
CID 171288282
1-[(1S)-1-(2,5-dimethylphenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride
CID 171283999
1-[(1S)-1-(5-bromo-2-fluorophenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride
CID 171274415
1-[(1R)-2-fluoro-1-(2-fluoro-5-methylphenyl)ethyl]piperazine
CID 171182419
1-[(1R)-2-fluoro-1-(2-fluoro-5-methylphenyl)ethyl]piperazine;hydrochloride
CID 171182420
1-[(1S)-1-(2,4-difluorophenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride
CID 171273180
1-[(1S)-1-(4-fluoro-2-methylphenyl)-3-methylbut-3-enyl]piperazine
CID 171275277
2-amino-3-fluoro-6-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol
CID 171300992
2-chloro-3-fluoro-6-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol
CID 171300312
2-bromo-3-fluoro-6-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol
CID 171300592
1-[(1S)-1-(2-fluoro-5-methylphenyl)pentyl]piperazine;hydrochloride
CID 171164078
4-fluoro-2-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride
CID 171285748

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(2-fluoro-5-methylphenyl)-3-methylbut-3-enyl]piperazine?
The IUPAC name of 1-[(1R)-1-(2-fluoro-5-methylphenyl)-3-methylbut-3-enyl]piperazine (CID 171289562) is 1-[(1R)-1-(2-fluoro-5-methylphenyl)-3-methylbut-3-enyl]piperazine.
What is the SMILES notation for 1-[(1R)-1-(2-fluoro-5-methylphenyl)-3-methylbut-3-enyl]piperazine?
The canonical SMILES for 1-[(1R)-1-(2-fluoro-5-methylphenyl)-3-methylbut-3-enyl]piperazine is C=C(C)C[C@H](c1cc(C)ccc1F)N1CCNCC1.
What is the InChIKey of 1-[(1R)-1-(2-fluoro-5-methylphenyl)-3-methylbut-3-enyl]piperazine?
The InChIKey is IZQNVLTUAWFQCK-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H23FN2/c1-12(2)10-16(19-8-6-18-7-9-19)14-11-13(3)4-5-15(14)17/h4-5,11,16,18H,1,6-10H2,2-3H3/t16-/m1/s1.
What are the key properties of 1-[(1R)-1-(2-fluoro-5-methylphenyl)-3-methylbut-3-enyl]piperazine?
1-[(1R)-1-(2-fluoro-5-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-[(1R)-1-(2-fluoro-5-methylphenyl)-3-methylbut-3-enyl]piperazine is sourced from PubChem (CID 171289562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).