(2R,5S)-1-[(4-bromophenyl)-(3-chloro-4-fluorophenyl)methyl]-2,5-dimethylpiperazine

C19H21BrClFN2 — CID 170433792

IUPAC(2R,5S)-1-[(4-bromophenyl)-(3-chloro-4-fluorophenyl)methyl]-2,5-dimethylpiperazine
SMILESC[C@@H]1CN[C@@H](C)CN1C(c1ccc(Br)cc1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C19H21BrClFN2/c1-12-11-24(13(2)10-23-12)19(14-3-6-16(20)7-4-14)15-5-8-18(22)17(21)9-15/h3-9,12-13,19,23H,10-11H2,1-2H3/t12-,13+,19?/m0/s1
InChIKeySSGGMSNLOKTMBM-PMJNVIACSA-N
MW411.75 g/mol
LogP5.01
Rot. Bonds3

About (2R,5S)-1-[(4-bromophenyl)-(3-chloro-4-fluorophenyl)methyl]-2,5-dimethylpiperazine

(2R,5S)-1-[(4-bromophenyl)-(3-chloro-4-fluorophenyl)methyl]-2,5-dimethylpiperazine (PubChem CID 170433792) has the molecular formula C19H21BrClFN2 and a molecular weight of 411.75 g/mol. Its IUPAC name is (2R,5S)-1-[(4-bromophenyl)-(3-chloro-4-fluorophenyl)methyl]-2,5-dimethylpiperazine.

Molecular Properties

Compound Name(2R,5S)-1-[(4-bromophenyl)-(3-chloro-4-fluorophenyl)methyl]-2,5-dimethylpiperazine
PubChem CID170433792
Molecular FormulaC19H21BrClFN2
Molecular Weight411.75 g/mol
Exact Mass410.06
IUPAC Name(2R,5S)-1-[(4-bromophenyl)-(3-chloro-4-fluorophenyl)methyl]-2,5-dimethylpiperazine
SMILESC[C@@H]1CN[C@@H](C)CN1C(c1ccc(Br)cc1)c1ccc(F)c(Cl)c1
InChIInChI=1S/C19H21BrClFN2/c1-12-11-24(13(2)10-23-12)19(14-3-6-16(20)7-4-14)15-5-8-18(22)17(21)9-15/h3-9,12-13,19,23H,10-11H2,1-2H3/t12-,13+,19?/m0/s1
InChIKeySSGGMSNLOKTMBM-PMJNVIACSA-N
XLogP5.01
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.75
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-(3-Chlorophenyl)-1-phenylethyl)piperazine
CID 44414720
1-[(4-Bromophenyl)(phenyl)methyl]piperazine
CID 3704699
1-[(4-Bromophenyl)(4-chlorophenyl)methyl]piperazine
CID 5171490
1-(2-(2-Chlorophenyl)-1-(3-fluorophenyl)ethyl)piperazine
CID 44414690
1-(2-(2-Chlorophenyl)-1-(4-fluorophenyl)ethyl)piperazine
CID 44414692
1-(2-(2-Chlorophenyl)-1-(2-fluorophenyl)ethyl)piperazine
CID 44414762
1-[(4-Bromophenyl)-(4-chlorophenyl)methyl]-4-ethylpiperazine
CID 118109247
4-((4-Bromophenyl)(2-chlorophenyl)methyl)-N-tert-butylpiperazine-1-carboxamide
CID 44567399
4-[(4-bromophenyl)-(2-chlorophenyl)methyl]-N-propan-2-ylpiperazine-1-carboxamide
CID 44573967
4-N-[(4-bromo-3-chlorophenyl)methyl]-4-N-[3-(4-methylphenyl)cyclobutyl]cyclohexane-1,4-diamine
CID 166627216
N-[(4-bromo-3-chlorophenyl)methyl]-N-[3-(4-fluorophenyl)cyclobutyl]piperidin-4-amine
CID 166627229
N-[(4-bromo-3-chlorophenyl)methyl]-N-(3-phenylcyclobutyl)piperidin-4-amine
CID 166627320

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-1-[(4-bromophenyl)-(3-chloro-4-fluorophenyl)methyl]-2,5-dimethylpiperazine?
The IUPAC name of (2R,5S)-1-[(4-bromophenyl)-(3-chloro-4-fluorophenyl)methyl]-2,5-dimethylpiperazine (CID 170433792) is (2R,5S)-1-[(4-bromophenyl)-(3-chloro-4-fluorophenyl)methyl]-2,5-dimethylpiperazine.
What is the SMILES notation for (2R,5S)-1-[(4-bromophenyl)-(3-chloro-4-fluorophenyl)methyl]-2,5-dimethylpiperazine?
The canonical SMILES for (2R,5S)-1-[(4-bromophenyl)-(3-chloro-4-fluorophenyl)methyl]-2,5-dimethylpiperazine is C[C@@H]1CN[C@@H](C)CN1C(c1ccc(Br)cc1)c1ccc(F)c(Cl)c1.
What is the InChIKey of (2R,5S)-1-[(4-bromophenyl)-(3-chloro-4-fluorophenyl)methyl]-2,5-dimethylpiperazine?
The InChIKey is SSGGMSNLOKTMBM-PMJNVIACSA-N. The full InChI is InChI=1S/C19H21BrClFN2/c1-12-11-24(13(2)10-23-12)19(14-3-6-16(20)7-4-14)15-5-8-18(22)17(21)9-15/h3-9,12-13,19,23H,10-11H2,1-2H3/t12-,13+,19?/m0/s1.
What are the key properties of (2R,5S)-1-[(4-bromophenyl)-(3-chloro-4-fluorophenyl)methyl]-2,5-dimethylpiperazine?
(2R,5S)-1-[(4-bromophenyl)-(3-chloro-4-fluorophenyl)methyl]-2,5-dimethylpiperazine has a molecular weight of 411.75 g/mol, XLogP of 5.01, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-1-[(4-bromophenyl)-(3-chloro-4-fluorophenyl)methyl]-2,5-dimethylpiperazine is sourced from PubChem (CID 170433792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).