1-[(1R)-1-(3,6-dichloro-2-fluorophenyl)-3-methylbut-3-enyl]piperazine

C15H19Cl2FN2 — CID 171296413

IUPAC1-[(1R)-1-(3,6-dichloro-2-fluorophenyl)-3-methylbut-3-enyl]piperazine
SMILESC=C(C)C[C@H](c1c(Cl)ccc(Cl)c1F)N1CCNCC1
InChIInChI=1S/C15H19Cl2FN2/c1-10(2)9-13(20-7-5-19-6-8-20)14-11(16)3-4-12(17)15(14)18/h3-4,13,19H,1,5-9H2,2H3/t13-/m1/s1
InChIKeyBAAFFXNSBUBVMC-CYBMUJFWSA-N
MW317.24 g/mol
LogP4.05
Rot. Bonds4

About 1-[(1R)-1-(3,6-dichloro-2-fluorophenyl)-3-methylbut-3-enyl]piperazine

1-[(1R)-1-(3,6-dichloro-2-fluorophenyl)-3-methylbut-3-enyl]piperazine (PubChem CID 171296413) has the molecular formula C15H19Cl2FN2 and a molecular weight of 317.24 g/mol. Its IUPAC name is 1-[(1R)-1-(3,6-dichloro-2-fluorophenyl)-3-methylbut-3-enyl]piperazine.

Molecular Properties

Compound Name1-[(1R)-1-(3,6-dichloro-2-fluorophenyl)-3-methylbut-3-enyl]piperazine
PubChem CID171296413
Molecular FormulaC15H19Cl2FN2
Molecular Weight317.24 g/mol
Exact Mass316.09
IUPAC Name1-[(1R)-1-(3,6-dichloro-2-fluorophenyl)-3-methylbut-3-enyl]piperazine
SMILESC=C(C)C[C@H](c1c(Cl)ccc(Cl)c1F)N1CCNCC1
InChIInChI=1S/C15H19Cl2FN2/c1-10(2)9-13(20-7-5-19-6-8-20)14-11(16)3-4-12(17)15(14)18/h3-4,13,19H,1,5-9H2,2H3/t13-/m1/s1
InChIKeyBAAFFXNSBUBVMC-CYBMUJFWSA-N
XLogP4.05
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.24
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'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-(3,6-dichloro-2-fluorophenyl)propyl]piperazine
CID 171167529
1-[(1S)-1-(3,6-dichloro-2-fluorophenyl)propyl]piperazine;hydrochloride
CID 171167530
1-[(1S)-1-(2-chloro-6-fluoro-3-methylphenyl)-3-methylbut-3-enyl]piperazine
CID 171280221
1-[(1R)-1-(3,6-dichloro-2-fluorophenyl)but-3-enyl]piperazine;dihydrochloride
CID 171296396
1-[(1R)-1-(3,6-dichloro-2-fluorophenyl)-3-methylbutyl]piperazine;dihydrochloride
CID 171296409
1-[(1S)-1-(3,6-dichloro-2-fluorophenyl)-3,3-difluoropropyl]piperazine
CID 171181398
1-[(1S)-1-(3-bromo-2,6-difluorophenyl)-3-methylbut-3-enyl]piperazine
CID 171277712
1-[(1S)-1-(4-fluorophenyl)-3-methylbut-3-enyl]piperazine
CID 171273254
1-[(1S)-3-methyl-1-(2,4,6-trifluorophenyl)but-3-enyl]piperazine;dihydrochloride
CID 171277543
1-[(1S)-2-cyclopropyl-1-(3,6-dichloro-2-fluorophenyl)ethyl]piperazine;dihydrochloride
CID 171283788
1-[(1R)-1-(4-chlorophenyl)-3-methylbut-3-enyl]piperazine
CID 171294206

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(3,6-dichloro-2-fluorophenyl)-3-methylbut-3-enyl]piperazine?
The IUPAC name of 1-[(1R)-1-(3,6-dichloro-2-fluorophenyl)-3-methylbut-3-enyl]piperazine (CID 171296413) is 1-[(1R)-1-(3,6-dichloro-2-fluorophenyl)-3-methylbut-3-enyl]piperazine.
What is the SMILES notation for 1-[(1R)-1-(3,6-dichloro-2-fluorophenyl)-3-methylbut-3-enyl]piperazine?
The canonical SMILES for 1-[(1R)-1-(3,6-dichloro-2-fluorophenyl)-3-methylbut-3-enyl]piperazine is C=C(C)C[C@H](c1c(Cl)ccc(Cl)c1F)N1CCNCC1.
What is the InChIKey of 1-[(1R)-1-(3,6-dichloro-2-fluorophenyl)-3-methylbut-3-enyl]piperazine?
The InChIKey is BAAFFXNSBUBVMC-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H19Cl2FN2/c1-10(2)9-13(20-7-5-19-6-8-20)14-11(16)3-4-12(17)15(14)18/h3-4,13,19H,1,5-9H2,2H3/t13-/m1/s1.
What are the key properties of 1-[(1R)-1-(3,6-dichloro-2-fluorophenyl)-3-methylbut-3-enyl]piperazine?
1-[(1R)-1-(3,6-dichloro-2-fluorophenyl)-3-methylbut-3-enyl]piperazine has a molecular weight of 317.24 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(3,6-dichloro-2-fluorophenyl)-3-methylbut-3-enyl]piperazine is sourced from PubChem (CID 171296413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).