1-[(2-bromophenyl)methyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperidine

C20H21BrF3N — CID 24720523

IUPAC1-[(2-bromophenyl)methyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperidine
SMILESFC(F)(F)c1ccc(CC2CCN(Cc3ccccc3Br)CC2)cc1
InChIInChI=1S/C20H21BrF3N/c21-19-4-2-1-3-17(19)14-25-11-9-16(10-12-25)13-15-5-7-18(8-6-15)20(22,23)24/h1-8,16H,9-14H2
InChIKeyUSHQLXAGURCUKK-UHFFFAOYSA-N
MW412.29 g/mol
LogP5.92
Rot. Bonds4

About 1-[(2-bromophenyl)methyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperidine

1-[(2-bromophenyl)methyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperidine (PubChem CID 24720523) has the molecular formula C20H21BrF3N and a molecular weight of 412.29 g/mol. Its IUPAC name is 1-[(2-bromophenyl)methyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperidine.

Molecular Properties

Compound Name1-[(2-bromophenyl)methyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperidine
PubChem CID24720523
Molecular FormulaC20H21BrF3N
Molecular Weight412.29 g/mol
Exact Mass411.08
IUPAC Name1-[(2-bromophenyl)methyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperidine
SMILESFC(F)(F)c1ccc(CC2CCN(Cc3ccccc3Br)CC2)cc1
InChIInChI=1S/C20H21BrF3N/c21-19-4-2-1-3-17(19)14-25-11-9-16(10-12-25)13-15-5-7-18(8-6-15)20(22,23)24/h1-8,16H,9-14H2
InChIKeyUSHQLXAGURCUKK-UHFFFAOYSA-N
XLogP5.92
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.29
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-[(2-Bromophenyl)methyl]-4-(3-phenylpropyl)piperazine
CID 1529368
4-Benzyl-1-(2-bromobenzyl)piperidine
CID 791158
2'-Bromo-N-[[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl]-N,N-dimethyl-[1,1'-biphenyl]-4-methanaminium iodide
CID 71459294
Piperidine, 1-(o-bromobenzyl)-2,2,6,6-tetramethyl-, hydrochloride
CID 120478
Piperazinium, 4-(o-bromo-alpha-phenylbenzyl)-1-isopropyl-1-methyl-, iodide
CID 3030258
Piperazinium, 4-(o-bromo-alpha-phenylbenzyl)-1-ethyl-1-methyl-, iodide
CID 3066829
Piperidinium, 1-(4-(o-bromophenyl)-2-butenyl)-1-(3-methyl-4-phenyl-2-butenyl)-, chloride
CID 6445388
1-[(2-Bromophenyl)methyl]piperidine
CID 16495052
[4-(2-bromophenyl)phenyl]methyl-[[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methyl]-dimethyl-azanium
CID 71459295
N,N-bis[(2-bromophenyl)methyl]cyclohexanamine
CID 90670861
4,4-Difluoro-3-(2-phenylethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]piperidine
CID 134146200
1-[[(2S,4R)-1-[(2-bromophenyl)methyl]-4-phenylazetidin-2-yl]methyl]-4-[4-(trifluoromethyl)phenyl]piperidine
CID 172460167

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromophenyl)methyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperidine?
The IUPAC name of 1-[(2-bromophenyl)methyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperidine (CID 24720523) is 1-[(2-bromophenyl)methyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperidine.
What is the SMILES notation for 1-[(2-bromophenyl)methyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperidine?
The canonical SMILES for 1-[(2-bromophenyl)methyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperidine is FC(F)(F)c1ccc(CC2CCN(Cc3ccccc3Br)CC2)cc1.
What is the InChIKey of 1-[(2-bromophenyl)methyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperidine?
The InChIKey is USHQLXAGURCUKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrF3N/c21-19-4-2-1-3-17(19)14-25-11-9-16(10-12-25)13-15-5-7-18(8-6-15)20(22,23)24/h1-8,16H,9-14H2.
What are the key properties of 1-[(2-bromophenyl)methyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperidine?
1-[(2-bromophenyl)methyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperidine has a molecular weight of 412.29 g/mol, XLogP of 5.92, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromophenyl)methyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperidine is sourced from PubChem (CID 24720523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).