1-[4-bromo-3-(trifluoromethyl)phenyl]-4-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]piperazine

C20H21BrF4N2O — CID 69155311

IUPAC1-[4-bromo-3-(trifluoromethyl)phenyl]-4-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]piperazine
SMILESCOc1ccc([C@H](C)N2CCN(c3ccc(Br)c(C(F)(F)F)c3)CC2)cc1F
InChIInChI=1S/C20H21BrF4N2O/c1-13(14-3-6-19(28-2)18(22)11-14)26-7-9-27(10-8-26)15-4-5-17(21)16(12-15)20(23,24)25/h3-6,11-13H,7-10H2,1-2H3/t13-/m0/s1
InChIKeyDFGWETJCVBUKBI-ZDUSSCGKSA-N
MW461.30 g/mol
LogP5.50
Rot. Bonds4

About 1-[4-bromo-3-(trifluoromethyl)phenyl]-4-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]piperazine

1-[4-bromo-3-(trifluoromethyl)phenyl]-4-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]piperazine (PubChem CID 69155311) has the molecular formula C20H21BrF4N2O and a molecular weight of 461.30 g/mol. Its IUPAC name is 1-[4-bromo-3-(trifluoromethyl)phenyl]-4-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]piperazine.

Molecular Properties

Compound Name1-[4-bromo-3-(trifluoromethyl)phenyl]-4-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]piperazine
PubChem CID69155311
Molecular FormulaC20H21BrF4N2O
Molecular Weight461.30 g/mol
Exact Mass460.08
IUPAC Name1-[4-bromo-3-(trifluoromethyl)phenyl]-4-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]piperazine
SMILESCOc1ccc([C@H](C)N2CCN(c3ccc(Br)c(C(F)(F)F)c3)CC2)cc1F
InChIInChI=1S/C20H21BrF4N2O/c1-13(14-3-6-19(28-2)18(22)11-14)26-7-9-27(10-8-26)15-4-5-17(21)16(12-15)20(23,24)25/h3-6,11-13H,7-10H2,1-2H3/t13-/m0/s1
InChIKeyDFGWETJCVBUKBI-ZDUSSCGKSA-N
XLogP5.50
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.30
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[2-bromo-5-[4-[1-(4-fluoro-3-methoxyphenyl)ethyl]piperazin-1-yl]phenyl] hypochlorite
CID 142187551
1-(4-bromo-3-methoxyphenyl)-4-[1-(4-methoxyphenyl)ethyl]piperazine
CID 10179408
1-(4-bromo-3-methoxyphenyl)-4-[1-(3,5-dimethoxyphenyl)ethyl]piperazine
CID 22021972
1-[(1R)-1-(3-fluoro-4-methoxyphenyl)ethyl]piperazine;hydrochloride
CID 171168811
1-[4-fluoro-3-(trifluoromethyl)phenyl]-4-propan-2-ylpiperazine
CID 139958043
1-[4-methoxy-3-(trifluoromethyl)phenyl]pyrrolidine
CID 168512080
2-[4-[1-(3-fluoro-4-methoxyphenyl)ethyl]piperazin-1-yl]acetic acid
CID 65055581
1-[1-(3-fluoro-4-methoxyphenyl)ethyl]-4-methylpiperidine-4-carboxylic acid
CID 65064604
1-[4-bromo-3-(trifluoromethyl)phenyl]piperazine
CID 56984078
1-[4-chloro-3-(trifluoromethyl)phenyl]-4-[1-(3-ethyl-4-methoxyphenyl)propyl]piperazine
CID 71090672
1-(3-bromo-4-methoxyphenyl)-4-(4-bromo-3-methoxyphenyl)piperazine
CID 69476818
(2S)-4-(4-chloro-3-methoxyphenyl)-1-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-2-methylpiperazine;1-[(1R)-1-(3,4-dimethoxyphenyl)ethyl]-4-(4-fluoro-3-methoxyphenyl)piperazine
CID 158040810

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-3-(trifluoromethyl)phenyl]-4-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]piperazine?
The IUPAC name of 1-[4-bromo-3-(trifluoromethyl)phenyl]-4-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]piperazine (CID 69155311) is 1-[4-bromo-3-(trifluoromethyl)phenyl]-4-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]piperazine.
What is the SMILES notation for 1-[4-bromo-3-(trifluoromethyl)phenyl]-4-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]piperazine?
The canonical SMILES for 1-[4-bromo-3-(trifluoromethyl)phenyl]-4-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]piperazine is COc1ccc([C@H](C)N2CCN(c3ccc(Br)c(C(F)(F)F)c3)CC2)cc1F.
What is the InChIKey of 1-[4-bromo-3-(trifluoromethyl)phenyl]-4-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]piperazine?
The InChIKey is DFGWETJCVBUKBI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H21BrF4N2O/c1-13(14-3-6-19(28-2)18(22)11-14)26-7-9-27(10-8-26)15-4-5-17(21)16(12-15)20(23,24)25/h3-6,11-13H,7-10H2,1-2H3/t13-/m0/s1.
What are the key properties of 1-[4-bromo-3-(trifluoromethyl)phenyl]-4-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]piperazine?
1-[4-bromo-3-(trifluoromethyl)phenyl]-4-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]piperazine has a molecular weight of 461.30 g/mol, XLogP of 5.50, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-3-(trifluoromethyl)phenyl]-4-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]piperazine is sourced from PubChem (CID 69155311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).