1-[(1S)-1-(2-chloro-3,6-difluorophenyl)-3-methylbutyl]piperazine;hydrochloride

C15H22Cl2F2N2 — CID 171166241

IUPAC1-[(1S)-1-(2-chloro-3,6-difluorophenyl)-3-methylbutyl]piperazine;hydrochloride
SMILESCC(C)C[C@@H](c1c(F)ccc(F)c1Cl)N1CCNCC1.Cl
InChIInChI=1S/C15H21ClF2N2.ClH/c1-10(2)9-13(20-7-5-19-6-8-20)14-11(17)3-4-12(18)15(14)16;/h3-4,10,13,19H,5-9H2,1-2H3;1H/t13-;/m0./s1
InChIKeyZCBVEWCPEUROLN-ZOWNYOTGSA-N
MW339.26 g/mol
LogP4.03
Rot. Bonds4

About 1-[(1S)-1-(2-chloro-3,6-difluorophenyl)-3-methylbutyl]piperazine;hydrochloride

1-[(1S)-1-(2-chloro-3,6-difluorophenyl)-3-methylbutyl]piperazine;hydrochloride (PubChem CID 171166241) has the molecular formula C15H22Cl2F2N2 and a molecular weight of 339.26 g/mol. Its IUPAC name is 1-[(1S)-1-(2-chloro-3,6-difluorophenyl)-3-methylbutyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-[(1S)-1-(2-chloro-3,6-difluorophenyl)-3-methylbutyl]piperazine;hydrochloride
PubChem CID171166241
Molecular FormulaC15H22Cl2F2N2
Molecular Weight339.26 g/mol
Exact Mass338.11
IUPAC Name1-[(1S)-1-(2-chloro-3,6-difluorophenyl)-3-methylbutyl]piperazine;hydrochloride
SMILESCC(C)C[C@@H](c1c(F)ccc(F)c1Cl)N1CCNCC1.Cl
InChIInChI=1S/C15H21ClF2N2.ClH/c1-10(2)9-13(20-7-5-19-6-8-20)14-11(17)3-4-12(18)15(14)16;/h3-4,10,13,19H,5-9H2,1-2H3;1H/t13-;/m0./s1
InChIKeyZCBVEWCPEUROLN-ZOWNYOTGSA-N
XLogP4.03
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.26
LogP ≤ 54.03
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-(2-chloro-3,6-difluorophenyl)-3-methylbutyl]piperazine
CID 171171568
1-[(1S)-1-(2-chloro-3,6-difluorophenyl)-2-fluoroethyl]piperazine;dihydrochloride
CID 171292643
1-[(1R)-1-(2-chloro-3,6-difluorophenyl)-2-fluoroethyl]piperazine;hydrochloride
CID 171182629
1-[(1S)-1-(2-chloro-3,6-difluorophenyl)-2-fluoroethyl]piperazine
CID 171182007
1-[(1R)-1-(2-chloro-3,6-difluorophenyl)propyl]piperazine
CID 171171548
1-[(1R)-1-(2,6-difluorophenyl)-3-methylbutyl]piperazine
CID 171169542
1-[(1R)-1-(3-bromo-2,6-difluorophenyl)-3-methylbutyl]piperazine;hydrochloride
CID 171170030
1-[(1R)-1-(2-chloro-3,6-difluorophenyl)ethyl]piperazine;dihydrochloride
CID 171292637
1-[(1R)-1-(3,6-dichloro-2-fluorophenyl)-3-methylbutyl]piperazine;dihydrochloride
CID 171296409
1-[(1R)-1-(5-chloro-2-fluorophenyl)-3-methylbutyl]piperazine;hydrochloride
CID 171169098
(3R)-3-(2-chloro-3,6-difluorophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171173923
1-[(1R)-1-(2-chloro-3,6-difluorophenyl)hexyl]piperazine;dihydrochloride
CID 171308034

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(2-chloro-3,6-difluorophenyl)-3-methylbutyl]piperazine;hydrochloride?
The IUPAC name of 1-[(1S)-1-(2-chloro-3,6-difluorophenyl)-3-methylbutyl]piperazine;hydrochloride (CID 171166241) is 1-[(1S)-1-(2-chloro-3,6-difluorophenyl)-3-methylbutyl]piperazine;hydrochloride.
What is the SMILES notation for 1-[(1S)-1-(2-chloro-3,6-difluorophenyl)-3-methylbutyl]piperazine;hydrochloride?
The canonical SMILES for 1-[(1S)-1-(2-chloro-3,6-difluorophenyl)-3-methylbutyl]piperazine;hydrochloride is CC(C)C[C@@H](c1c(F)ccc(F)c1Cl)N1CCNCC1.Cl.
What is the InChIKey of 1-[(1S)-1-(2-chloro-3,6-difluorophenyl)-3-methylbutyl]piperazine;hydrochloride?
The InChIKey is ZCBVEWCPEUROLN-ZOWNYOTGSA-N. The full InChI is InChI=1S/C15H21ClF2N2.ClH/c1-10(2)9-13(20-7-5-19-6-8-20)14-11(17)3-4-12(18)15(14)16;/h3-4,10,13,19H,5-9H2,1-2H3;1H/t13-;/m0./s1.
What are the key properties of 1-[(1S)-1-(2-chloro-3,6-difluorophenyl)-3-methylbutyl]piperazine;hydrochloride?
1-[(1S)-1-(2-chloro-3,6-difluorophenyl)-3-methylbutyl]piperazine;hydrochloride has a molecular weight of 339.26 g/mol, XLogP of 4.03, 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-3,6-difluorophenyl)-3-methylbutyl]piperazine;hydrochloride is sourced from PubChem (CID 171166241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).