1-[(1S)-2-cyclopropyl-1-(3,6-dichloro-2-fluorophenyl)ethyl]piperazine;dihydrochloride

C15H21Cl4FN2 — CID 171283788

IUPAC1-[(1S)-2-cyclopropyl-1-(3,6-dichloro-2-fluorophenyl)ethyl]piperazine;dihydrochloride
SMILESCl.Cl.Fc1c(Cl)ccc(Cl)c1[C@H](CC1CC1)N1CCNCC1
InChIInChI=1S/C15H19Cl2FN2.2ClH/c16-11-3-4-12(17)15(18)14(11)13(9-10-1-2-10)20-7-5-19-6-8-20;;/h3-4,10,13,19H,1-2,5-9H2;2*1H/t13-;;/m0../s1
InChIKeyQLPPSANWQHKWCA-GXKRWWSZSA-N
MW390.16 g/mol
LogP4.72
Rot. Bonds4

About 1-[(1S)-2-cyclopropyl-1-(3,6-dichloro-2-fluorophenyl)ethyl]piperazine;dihydrochloride

1-[(1S)-2-cyclopropyl-1-(3,6-dichloro-2-fluorophenyl)ethyl]piperazine;dihydrochloride (PubChem CID 171283788) has the molecular formula C15H21Cl4FN2 and a molecular weight of 390.16 g/mol. Its IUPAC name is 1-[(1S)-2-cyclopropyl-1-(3,6-dichloro-2-fluorophenyl)ethyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1S)-2-cyclopropyl-1-(3,6-dichloro-2-fluorophenyl)ethyl]piperazine;dihydrochloride
PubChem CID171283788
Molecular FormulaC15H21Cl4FN2
Molecular Weight390.16 g/mol
Exact Mass388.04
IUPAC Name1-[(1S)-2-cyclopropyl-1-(3,6-dichloro-2-fluorophenyl)ethyl]piperazine;dihydrochloride
SMILESCl.Cl.Fc1c(Cl)ccc(Cl)c1[C@H](CC1CC1)N1CCNCC1
InChIInChI=1S/C15H19Cl2FN2.2ClH/c16-11-3-4-12(17)15(18)14(11)13(9-10-1-2-10)20-7-5-19-6-8-20;;/h3-4,10,13,19H,1-2,5-9H2;2*1H/t13-;;/m0../s1
InChIKeyQLPPSANWQHKWCA-GXKRWWSZSA-N
XLogP4.72
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.16
LogP ≤ 54.72
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-[(1S)-1-(3,6-dichloro-2-fluorophenyl)-3,3-difluoropropyl]piperazine
CID 171181398
1-[(1S)-1-(2-chloro-6-fluorophenyl)-2-cyclopropylethyl]piperazine;dihydrochloride
CID 171274071
1-[(1R)-2-cyclopropyl-1-(2,6-dichlorophenyl)ethyl]piperazine
CID 171284986
1-[(1R)-2-cyclopropyl-1-(2,3-dichloro-6-fluorophenyl)ethyl]piperazine
CID 171173184
1-[(1S)-2-cyclopropyl-1-(2,3,4,5,6-pentafluorophenyl)ethyl]piperazine
CID 171166805
1-[(1R)-1-(3,6-dichloro-2-fluorophenyl)-3-methylbutyl]piperazine;dihydrochloride
CID 171296409
1-[(1R)-1-(3,6-dichloro-2-fluorophenyl)but-3-enyl]piperazine;dihydrochloride
CID 171296396
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)-1-(2-chloro-6-fluoro-3-methylphenyl)-2-cyclopropylethyl]piperazine;dihydrochloride
CID 171280216
1-[(1R)-1-(3-chloro-4-fluorophenyl)-2-cyclopropylethyl]piperazine;hydrochloride
CID 171168859
1-[(1R)-2-cyclopropyl-1-(2,4,6-trifluorophenyl)ethyl]piperazine;hydrochloride
CID 171169982

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-2-cyclopropyl-1-(3,6-dichloro-2-fluorophenyl)ethyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1S)-2-cyclopropyl-1-(3,6-dichloro-2-fluorophenyl)ethyl]piperazine;dihydrochloride (CID 171283788) is 1-[(1S)-2-cyclopropyl-1-(3,6-dichloro-2-fluorophenyl)ethyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1S)-2-cyclopropyl-1-(3,6-dichloro-2-fluorophenyl)ethyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1S)-2-cyclopropyl-1-(3,6-dichloro-2-fluorophenyl)ethyl]piperazine;dihydrochloride is Cl.Cl.Fc1c(Cl)ccc(Cl)c1[C@H](CC1CC1)N1CCNCC1.
What is the InChIKey of 1-[(1S)-2-cyclopropyl-1-(3,6-dichloro-2-fluorophenyl)ethyl]piperazine;dihydrochloride?
The InChIKey is QLPPSANWQHKWCA-GXKRWWSZSA-N. The full InChI is InChI=1S/C15H19Cl2FN2.2ClH/c16-11-3-4-12(17)15(18)14(11)13(9-10-1-2-10)20-7-5-19-6-8-20;;/h3-4,10,13,19H,1-2,5-9H2;2*1H/t13-;;/m0../s1.
What are the key properties of 1-[(1S)-2-cyclopropyl-1-(3,6-dichloro-2-fluorophenyl)ethyl]piperazine;dihydrochloride?
1-[(1S)-2-cyclopropyl-1-(3,6-dichloro-2-fluorophenyl)ethyl]piperazine;dihydrochloride has a molecular weight of 390.16 g/mol, XLogP of 4.72, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-2-cyclopropyl-1-(3,6-dichloro-2-fluorophenyl)ethyl]piperazine;dihydrochloride is sourced from PubChem (CID 171283788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).