1-[(1R)-1-(3-chloro-2,6-difluorophenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride

C15H21Cl3F2N2 — CID 171292480

IUPAC1-[(1R)-1-(3-chloro-2,6-difluorophenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride
SMILESC=C(C)C[C@H](c1c(F)ccc(Cl)c1F)N1CCNCC1.Cl.Cl
InChIInChI=1S/C15H19ClF2N2.2ClH/c1-10(2)9-13(20-7-5-19-6-8-20)14-12(17)4-3-11(16)15(14)18;;/h3-4,13,19H,1,5-9H2,2H3;2*1H/t13-;;/m1../s1
InChIKeyOMENSJATFFHMRX-FFXKMJQXSA-N
MW373.70 g/mol
LogP4.37
Rot. Bonds4

About 1-[(1R)-1-(3-chloro-2,6-difluorophenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride

1-[(1R)-1-(3-chloro-2,6-difluorophenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride (PubChem CID 171292480) has the molecular formula C15H21Cl3F2N2 and a molecular weight of 373.70 g/mol. Its IUPAC name is 1-[(1R)-1-(3-chloro-2,6-difluorophenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1R)-1-(3-chloro-2,6-difluorophenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride
PubChem CID171292480
Molecular FormulaC15H21Cl3F2N2
Molecular Weight373.70 g/mol
Exact Mass372.07
IUPAC Name1-[(1R)-1-(3-chloro-2,6-difluorophenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride
SMILESC=C(C)C[C@H](c1c(F)ccc(Cl)c1F)N1CCNCC1.Cl.Cl
InChIInChI=1S/C15H19ClF2N2.2ClH/c1-10(2)9-13(20-7-5-19-6-8-20)14-12(17)4-3-11(16)15(14)18;;/h3-4,13,19H,1,5-9H2,2H3;2*1H/t13-;;/m1../s1
InChIKeyOMENSJATFFHMRX-FFXKMJQXSA-N
XLogP4.37
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.70
LogP ≤ 54.37
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-(3,6-dichloro-2-fluorophenyl)-3-methylbut-3-enyl]piperazine
CID 171296413
1-[(1S)-1-(3-bromo-2,6-difluorophenyl)-3-methylbut-3-enyl]piperazine
CID 171277712
1-[(1S)-1-(2-chloro-6-fluoro-3-methylphenyl)-3-methylbut-3-enyl]piperazine
CID 171280221
1-[(1S)-1-(3-chloro-2,6-difluorophenyl)-2-fluoroethyl]piperazine
CID 171182025
(3S)-3-(3-chloro-2,6-difluorophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171174588
1-[(1S)-1-(3-chloro-2,6-difluorophenyl)-3-fluoropropyl]piperazine;hydrochloride
CID 171166094
1-[(1R)-1-(4-chlorophenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride
CID 171294207
1-[(1S)-3-methyl-1-(2,4,6-trifluorophenyl)but-3-enyl]piperazine;dihydrochloride
CID 171277543
1-[(1R)-1-(2-bromo-6-fluorophenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride
CID 171289311
1-[(1R)-1-(4-chlorophenyl)-3-methylbut-3-enyl]piperazine
CID 171294206
1-[(1R)-1-(2-fluoro-6-methoxyphenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride
CID 171293403
2-chloro-3-fluoro-6-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol
CID 171300312

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(3-chloro-2,6-difluorophenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1R)-1-(3-chloro-2,6-difluorophenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride (CID 171292480) is 1-[(1R)-1-(3-chloro-2,6-difluorophenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1R)-1-(3-chloro-2,6-difluorophenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1R)-1-(3-chloro-2,6-difluorophenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride is C=C(C)C[C@H](c1c(F)ccc(Cl)c1F)N1CCNCC1.Cl.Cl.
What is the InChIKey of 1-[(1R)-1-(3-chloro-2,6-difluorophenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride?
The InChIKey is OMENSJATFFHMRX-FFXKMJQXSA-N. The full InChI is InChI=1S/C15H19ClF2N2.2ClH/c1-10(2)9-13(20-7-5-19-6-8-20)14-12(17)4-3-11(16)15(14)18;;/h3-4,13,19H,1,5-9H2,2H3;2*1H/t13-;;/m1../s1.
What are the key properties of 1-[(1R)-1-(3-chloro-2,6-difluorophenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride?
1-[(1R)-1-(3-chloro-2,6-difluorophenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride has a molecular weight of 373.70 g/mol, XLogP of 4.37, 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-chloro-2,6-difluorophenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride is sourced from PubChem (CID 171292480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).