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

C14H19Cl4FN2 — CID 171296396

IUPAC1-[(1R)-1-(3,6-dichloro-2-fluorophenyl)but-3-enyl]piperazine;dihydrochloride
SMILESC=CC[C@H](c1c(Cl)ccc(Cl)c1F)N1CCNCC1.Cl.Cl
InChIInChI=1S/C14H17Cl2FN2.2ClH/c1-2-3-12(19-8-6-18-7-9-19)13-10(15)4-5-11(16)14(13)17;;/h2,4-5,12,18H,1,3,6-9H2;2*1H/t12-;;/m1../s1
InChIKeyNVMRVPHUPLCCIY-CURYUGHLSA-N
MW376.13 g/mol
LogP4.50
Rot. Bonds4

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

1-[(1R)-1-(3,6-dichloro-2-fluorophenyl)but-3-enyl]piperazine;dihydrochloride (PubChem CID 171296396) has the molecular formula C14H19Cl4FN2 and a molecular weight of 376.13 g/mol. Its IUPAC name is 1-[(1R)-1-(3,6-dichloro-2-fluorophenyl)but-3-enyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1R)-1-(3,6-dichloro-2-fluorophenyl)but-3-enyl]piperazine;dihydrochloride
PubChem CID171296396
Molecular FormulaC14H19Cl4FN2
Molecular Weight376.13 g/mol
Exact Mass374.03
IUPAC Name1-[(1R)-1-(3,6-dichloro-2-fluorophenyl)but-3-enyl]piperazine;dihydrochloride
SMILESC=CC[C@H](c1c(Cl)ccc(Cl)c1F)N1CCNCC1.Cl.Cl
InChIInChI=1S/C14H17Cl2FN2.2ClH/c1-2-3-12(19-8-6-18-7-9-19)13-10(15)4-5-11(16)14(13)17;;/h2,4-5,12,18H,1,3,6-9H2;2*1H/t12-;;/m1../s1
InChIKeyNVMRVPHUPLCCIY-CURYUGHLSA-N
XLogP4.50
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.13
LogP ≤ 54.50
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-[(1S)-2-cyclopropyl-1-(3,6-dichloro-2-fluorophenyl)ethyl]piperazine;dihydrochloride
CID 171283788
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-[(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-[(1R)-1-(3,6-dichloro-2-fluorophenyl)-3-methylbut-3-enyl]piperazine
CID 171296413
1-[(1R)-1-(2,6-difluorophenyl)but-3-enyl]piperazine;hydrochloride
CID 171169529
1-[(1S)-1-(2-chloro-4-fluorophenyl)but-3-enyl]piperazine;dihydrochloride
CID 171277022
1-[(1R)-1-(2,6-difluoro-3-methylphenyl)but-3-enyl]piperazine;dihydrochloride
CID 171293015
1-[(1S)-1-(2-chloro-6-fluoro-3-methylphenyl)but-3-enyl]piperazine;hydrochloride
CID 171166503
1-[(1R)-1-(3,4-dichlorophenyl)but-3-enyl]piperazine
CID 171287548
1-[(1R)-1-(2-chloro-4-fluorophenyl)but-3-enyl]piperazine
CID 171169563

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(3,6-dichloro-2-fluorophenyl)but-3-enyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1R)-1-(3,6-dichloro-2-fluorophenyl)but-3-enyl]piperazine;dihydrochloride (CID 171296396) is 1-[(1R)-1-(3,6-dichloro-2-fluorophenyl)but-3-enyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1R)-1-(3,6-dichloro-2-fluorophenyl)but-3-enyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1R)-1-(3,6-dichloro-2-fluorophenyl)but-3-enyl]piperazine;dihydrochloride is C=CC[C@H](c1c(Cl)ccc(Cl)c1F)N1CCNCC1.Cl.Cl.
What is the InChIKey of 1-[(1R)-1-(3,6-dichloro-2-fluorophenyl)but-3-enyl]piperazine;dihydrochloride?
The InChIKey is NVMRVPHUPLCCIY-CURYUGHLSA-N. The full InChI is InChI=1S/C14H17Cl2FN2.2ClH/c1-2-3-12(19-8-6-18-7-9-19)13-10(15)4-5-11(16)14(13)17;;/h2,4-5,12,18H,1,3,6-9H2;2*1H/t12-;;/m1../s1.
What are the key properties of 1-[(1R)-1-(3,6-dichloro-2-fluorophenyl)but-3-enyl]piperazine;dihydrochloride?
1-[(1R)-1-(3,6-dichloro-2-fluorophenyl)but-3-enyl]piperazine;dihydrochloride has a molecular weight of 376.13 g/mol, XLogP of 4.50, 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)but-3-enyl]piperazine;dihydrochloride is sourced from PubChem (CID 171296396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).