1-[(1S)-1-(3-bromo-2,6-difluorophenyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride

C12H14BrCl2F5N2 — CID 171290316

IUPAC1-[(1S)-1-(3-bromo-2,6-difluorophenyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride
SMILESCl.Cl.Fc1ccc(Br)c(F)c1[C@H](N1CCNCC1)C(F)(F)F
InChIInChI=1S/C12H12BrF5N2.2ClH/c13-7-1-2-8(14)9(10(7)15)11(12(16,17)18)20-5-3-19-4-6-20;;/h1-2,11,19H,3-6H2;2*1H/t11-;;/m0../s1
InChIKeySWTVUFQRJCIDOK-IDMXKUIJSA-N
MW432.06 g/mol
LogP4.08
Rot. Bonds2

About 1-[(1S)-1-(3-bromo-2,6-difluorophenyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride

1-[(1S)-1-(3-bromo-2,6-difluorophenyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride (PubChem CID 171290316) has the molecular formula C12H14BrCl2F5N2 and a molecular weight of 432.06 g/mol. Its IUPAC name is 1-[(1S)-1-(3-bromo-2,6-difluorophenyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1S)-1-(3-bromo-2,6-difluorophenyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride
PubChem CID171290316
Molecular FormulaC12H14BrCl2F5N2
Molecular Weight432.06 g/mol
Exact Mass429.96
IUPAC Name1-[(1S)-1-(3-bromo-2,6-difluorophenyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride
SMILESCl.Cl.Fc1ccc(Br)c(F)c1[C@H](N1CCNCC1)C(F)(F)F
InChIInChI=1S/C12H12BrF5N2.2ClH/c13-7-1-2-8(14)9(10(7)15)11(12(16,17)18)20-5-3-19-4-6-20;;/h1-2,11,19H,3-6H2;2*1H/t11-;;/m0../s1
InChIKeySWTVUFQRJCIDOK-IDMXKUIJSA-N
XLogP4.08
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.06
LogP ≤ 54.08
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-bromo-2,6-difluorophenyl)-2,2-dimethylpropyl]piperazine;hydrochloride
CID 171164728
1-[(1S)-1-(3-bromo-2,6-difluorophenyl)-2,2-dimethylpropyl]piperazine;dihydrochloride
CID 171277709
1-[(1R)-1-(3-bromo-2,6-difluorophenyl)-2,2-dimethylpropyl]piperazine
CID 171170095
1-[(1S)-1-(3-bromo-2,6-difluorophenyl)-3,3,3-trifluoropropyl]piperazine
CID 171164711
1-[(1S)-1-(3-bromo-2,6-difluorophenyl)-3,3-difluoropropyl]piperazine;hydrochloride
CID 171179550
1-[(1R)-1-(3-bromo-2,6-difluorophenyl)ethyl]piperazine
CID 171169983
1-[(1S)-1-(2,3-dichloro-6-fluorophenyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride
CID 171296366
3-bromo-2-fluoro-6-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol
CID 171299840
1-[(1S)-1-(3-bromo-2,6-difluorophenyl)-2,2-difluoroethyl]piperazine
CID 171290317
1-[(1R)-1-(3-bromo-2,6-difluorophenyl)-3,3-difluoropropyl]piperazine
CID 171176160
1-[(1R)-1-(2-chloro-6-fluoro-3-methylphenyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride
CID 171280200
(2S)-2-(3-bromo-2,6-difluorophenyl)-2-piperazin-1-ylethanol
CID 171173640

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(3-bromo-2,6-difluorophenyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1S)-1-(3-bromo-2,6-difluorophenyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride (CID 171290316) is 1-[(1S)-1-(3-bromo-2,6-difluorophenyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1S)-1-(3-bromo-2,6-difluorophenyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1S)-1-(3-bromo-2,6-difluorophenyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride is Cl.Cl.Fc1ccc(Br)c(F)c1[C@H](N1CCNCC1)C(F)(F)F.
What is the InChIKey of 1-[(1S)-1-(3-bromo-2,6-difluorophenyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride?
The InChIKey is SWTVUFQRJCIDOK-IDMXKUIJSA-N. The full InChI is InChI=1S/C12H12BrF5N2.2ClH/c13-7-1-2-8(14)9(10(7)15)11(12(16,17)18)20-5-3-19-4-6-20;;/h1-2,11,19H,3-6H2;2*1H/t11-;;/m0../s1.
What are the key properties of 1-[(1S)-1-(3-bromo-2,6-difluorophenyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride?
1-[(1S)-1-(3-bromo-2,6-difluorophenyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride has a molecular weight of 432.06 g/mol, XLogP of 4.08, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(3-bromo-2,6-difluorophenyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride is sourced from PubChem (CID 171290316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).