1-[(1R)-1-(3,6-dichloro-2-fluorophenyl)-3-methylbutyl]piperazine;dihydrochloride

C15H23Cl4FN2 — CID 171296409

IUPAC1-[(1R)-1-(3,6-dichloro-2-fluorophenyl)-3-methylbutyl]piperazine;dihydrochloride
SMILESCC(C)C[C@H](c1c(Cl)ccc(Cl)c1F)N1CCNCC1.Cl.Cl
InChIInChI=1S/C15H21Cl2FN2.2ClH/c1-10(2)9-13(20-7-5-19-6-8-20)14-11(16)3-4-12(17)15(14)18;;/h3-4,10,13,19H,5-9H2,1-2H3;2*1H/t13-;;/m1../s1
InChIKeyFJEQKVAPIKIMAX-FFXKMJQXSA-N
MW392.17 g/mol
LogP4.97
Rot. Bonds4

About 1-[(1R)-1-(3,6-dichloro-2-fluorophenyl)-3-methylbutyl]piperazine;dihydrochloride

1-[(1R)-1-(3,6-dichloro-2-fluorophenyl)-3-methylbutyl]piperazine;dihydrochloride (PubChem CID 171296409) has the molecular formula C15H23Cl4FN2 and a molecular weight of 392.17 g/mol. Its IUPAC name is 1-[(1R)-1-(3,6-dichloro-2-fluorophenyl)-3-methylbutyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1R)-1-(3,6-dichloro-2-fluorophenyl)-3-methylbutyl]piperazine;dihydrochloride
PubChem CID171296409
Molecular FormulaC15H23Cl4FN2
Molecular Weight392.17 g/mol
Exact Mass390.06
IUPAC Name1-[(1R)-1-(3,6-dichloro-2-fluorophenyl)-3-methylbutyl]piperazine;dihydrochloride
SMILESCC(C)C[C@H](c1c(Cl)ccc(Cl)c1F)N1CCNCC1.Cl.Cl
InChIInChI=1S/C15H21Cl2FN2.2ClH/c1-10(2)9-13(20-7-5-19-6-8-20)14-11(16)3-4-12(17)15(14)18;;/h3-4,10,13,19H,5-9H2,1-2H3;2*1H/t13-;;/m1../s1
InChIKeyFJEQKVAPIKIMAX-FFXKMJQXSA-N
XLogP4.97
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.17
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

1-[(1R)-1-(6-chloro-2-fluoro-3-methylphenyl)-3-methylbutyl]piperazine;dihydrochloride
CID 171292553
1-[(1R)-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-3-methylbutyl]piperazine;dihydrochloride
CID 171292605
1-[(1R)-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-3-methylbutyl]piperazine
CID 171171510
1-[(1S)-1-(3,6-dichloro-2-fluorophenyl)-3,3-difluoropropyl]piperazine
CID 171181398
1-[(1S)-1-(3,6-dichloro-2-fluorophenyl)propyl]piperazine;hydrochloride
CID 171167530
1-[(1S)-1-(3,6-dichloro-2-fluorophenyl)propyl]piperazine
CID 171167529
1-[(1S)-2-cyclopropyl-1-(3,6-dichloro-2-fluorophenyl)ethyl]piperazine;dihydrochloride
CID 171283788
1-[(1S)-3-methyl-1-(2,3,5,6-tetrafluorophenyl)butyl]piperazine;hydrochloride
CID 171167050
1-[(1S)-1-(2-chloro-3,6-difluorophenyl)-3-methylbutyl]piperazine;hydrochloride
CID 171166241
1-[(1R)-1-(3,6-dichloro-2-fluorophenyl)but-3-enyl]piperazine;dihydrochloride
CID 171296396
1-[(1R)-1-(2-chloro-3,6-difluorophenyl)-3-methylbutyl]piperazine
CID 171171568
1-[(1R)-1-(3,6-dichloro-2-fluorophenyl)-3-methylbut-3-enyl]piperazine
CID 171296413

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(3,6-dichloro-2-fluorophenyl)-3-methylbutyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1R)-1-(3,6-dichloro-2-fluorophenyl)-3-methylbutyl]piperazine;dihydrochloride (CID 171296409) is 1-[(1R)-1-(3,6-dichloro-2-fluorophenyl)-3-methylbutyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1R)-1-(3,6-dichloro-2-fluorophenyl)-3-methylbutyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1R)-1-(3,6-dichloro-2-fluorophenyl)-3-methylbutyl]piperazine;dihydrochloride is CC(C)C[C@H](c1c(Cl)ccc(Cl)c1F)N1CCNCC1.Cl.Cl.
What is the InChIKey of 1-[(1R)-1-(3,6-dichloro-2-fluorophenyl)-3-methylbutyl]piperazine;dihydrochloride?
The InChIKey is FJEQKVAPIKIMAX-FFXKMJQXSA-N. The full InChI is InChI=1S/C15H21Cl2FN2.2ClH/c1-10(2)9-13(20-7-5-19-6-8-20)14-11(16)3-4-12(17)15(14)18;;/h3-4,10,13,19H,5-9H2,1-2H3;2*1H/t13-;;/m1../s1.
What are the key properties of 1-[(1R)-1-(3,6-dichloro-2-fluorophenyl)-3-methylbutyl]piperazine;dihydrochloride?
1-[(1R)-1-(3,6-dichloro-2-fluorophenyl)-3-methylbutyl]piperazine;dihydrochloride has a molecular weight of 392.17 g/mol, XLogP of 4.97, 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-methylbutyl]piperazine;dihydrochloride is sourced from PubChem (CID 171296409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).