1-[(1S)-1-(2-chloro-6-fluoro-3-methylphenyl)-3-methylbut-3-enyl]piperazine

C16H22ClFN2 — CID 171280221

IUPAC1-[(1S)-1-(2-chloro-6-fluoro-3-methylphenyl)-3-methylbut-3-enyl]piperazine
SMILESC=C(C)C[C@@H](c1c(F)ccc(C)c1Cl)N1CCNCC1
InChIInChI=1S/C16H22ClFN2/c1-11(2)10-14(20-8-6-19-7-9-20)15-13(18)5-4-12(3)16(15)17/h4-5,14,19H,1,6-10H2,2-3H3/t14-/m0/s1
InChIKeyIHQPMKHDFZKFGA-AWEZNQCLSA-N
MW296.82 g/mol
LogP3.70
Rot. Bonds4

About 1-[(1S)-1-(2-chloro-6-fluoro-3-methylphenyl)-3-methylbut-3-enyl]piperazine

1-[(1S)-1-(2-chloro-6-fluoro-3-methylphenyl)-3-methylbut-3-enyl]piperazine (PubChem CID 171280221) has the molecular formula C16H22ClFN2 and a molecular weight of 296.82 g/mol. Its IUPAC name is 1-[(1S)-1-(2-chloro-6-fluoro-3-methylphenyl)-3-methylbut-3-enyl]piperazine.

Molecular Properties

Compound Name1-[(1S)-1-(2-chloro-6-fluoro-3-methylphenyl)-3-methylbut-3-enyl]piperazine
PubChem CID171280221
Molecular FormulaC16H22ClFN2
Molecular Weight296.82 g/mol
Exact Mass296.15
IUPAC Name1-[(1S)-1-(2-chloro-6-fluoro-3-methylphenyl)-3-methylbut-3-enyl]piperazine
SMILESC=C(C)C[C@@H](c1c(F)ccc(C)c1Cl)N1CCNCC1
InChIInChI=1S/C16H22ClFN2/c1-11(2)10-14(20-8-6-19-7-9-20)15-13(18)5-4-12(3)16(15)17/h4-5,14,19H,1,6-10H2,2-3H3/t14-/m0/s1
InChIKeyIHQPMKHDFZKFGA-AWEZNQCLSA-N
XLogP3.70
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.82
LogP ≤ 53.70
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-[(1R)-1-(3-chloro-2,6-difluorophenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride
CID 171292480
1-[(1S)-1-(2-chloro-6-fluoro-3-methylphenyl)propyl]piperazine;hydrochloride
CID 171166493
1-[(1S)-1-(2-chloro-6-fluoro-3-methylphenyl)but-3-enyl]piperazine;hydrochloride
CID 171166503
1-[(1S)-1-(2-chloro-6-fluoro-3-methylphenyl)-4,4,4-trifluorobutyl]piperazine
CID 171166434
1-[(1S)-1-(3-bromo-2,6-difluorophenyl)-3-methylbut-3-enyl]piperazine
CID 171277712
1-[(1R)-1-(3,6-dichloro-2-fluorophenyl)-3-methylbut-3-enyl]piperazine
CID 171296413
2-chloro-3-fluoro-6-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol
CID 171300312
1-[(1S)-1-(2-chloro-6-fluoro-3-methylphenyl)-2-cyclopropylethyl]piperazine;dihydrochloride
CID 171280216
1-[(1R)-1-(4-chlorophenyl)-3-methylbut-3-enyl]piperazine
CID 171294206
1-[(1R)-1-(2-chloro-6-fluoro-3-methylphenyl)hept-6-enyl]piperazine;hydrochloride
CID 171171872
1-[(1R)-1-(4-chlorophenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride
CID 171294207
1-[(1R)-1-(2-chloro-6-fluoro-3-methylphenyl)ethyl]piperazine
CID 171171913

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(2-chloro-6-fluoro-3-methylphenyl)-3-methylbut-3-enyl]piperazine?
The IUPAC name of 1-[(1S)-1-(2-chloro-6-fluoro-3-methylphenyl)-3-methylbut-3-enyl]piperazine (CID 171280221) is 1-[(1S)-1-(2-chloro-6-fluoro-3-methylphenyl)-3-methylbut-3-enyl]piperazine.
What is the SMILES notation for 1-[(1S)-1-(2-chloro-6-fluoro-3-methylphenyl)-3-methylbut-3-enyl]piperazine?
The canonical SMILES for 1-[(1S)-1-(2-chloro-6-fluoro-3-methylphenyl)-3-methylbut-3-enyl]piperazine is C=C(C)C[C@@H](c1c(F)ccc(C)c1Cl)N1CCNCC1.
What is the InChIKey of 1-[(1S)-1-(2-chloro-6-fluoro-3-methylphenyl)-3-methylbut-3-enyl]piperazine?
The InChIKey is IHQPMKHDFZKFGA-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H22ClFN2/c1-11(2)10-14(20-8-6-19-7-9-20)15-13(18)5-4-12(3)16(15)17/h4-5,14,19H,1,6-10H2,2-3H3/t14-/m0/s1.
What are the key properties of 1-[(1S)-1-(2-chloro-6-fluoro-3-methylphenyl)-3-methylbut-3-enyl]piperazine?
1-[(1S)-1-(2-chloro-6-fluoro-3-methylphenyl)-3-methylbut-3-enyl]piperazine has a molecular weight of 296.82 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(2-chloro-6-fluoro-3-methylphenyl)-3-methylbut-3-enyl]piperazine is sourced from PubChem (CID 171280221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).