1-[[4-(3-bromo-5-fluorophenyl)-2-(trifluoromethyl)phenyl]methyl]-4-ethylpiperazine

C20H21BrF4N2 — CID 139437136

IUPAC1-[[4-(3-bromo-5-fluorophenyl)-2-(trifluoromethyl)phenyl]methyl]-4-ethylpiperazine
SMILESCCN1CCN(Cc2ccc(-c3cc(F)cc(Br)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C20H21BrF4N2/c1-2-26-5-7-27(8-6-26)13-15-4-3-14(11-19(15)20(23,24)25)16-9-17(21)12-18(22)10-16/h3-4,9-12H,2,5-8,13H2,1H3
InChIKeyDEUUDKCUDUFVSQ-UHFFFAOYSA-N
MW445.30 g/mol
LogP5.41
Rot. Bonds4

About 1-[[4-(3-bromo-5-fluorophenyl)-2-(trifluoromethyl)phenyl]methyl]-4-ethylpiperazine

1-[[4-(3-bromo-5-fluorophenyl)-2-(trifluoromethyl)phenyl]methyl]-4-ethylpiperazine (PubChem CID 139437136) has the molecular formula C20H21BrF4N2 and a molecular weight of 445.30 g/mol. Its IUPAC name is 1-[[4-(3-bromo-5-fluorophenyl)-2-(trifluoromethyl)phenyl]methyl]-4-ethylpiperazine.

Molecular Properties

Compound Name1-[[4-(3-bromo-5-fluorophenyl)-2-(trifluoromethyl)phenyl]methyl]-4-ethylpiperazine
PubChem CID139437136
Molecular FormulaC20H21BrF4N2
Molecular Weight445.30 g/mol
Exact Mass444.08
IUPAC Name1-[[4-(3-bromo-5-fluorophenyl)-2-(trifluoromethyl)phenyl]methyl]-4-ethylpiperazine
SMILESCCN1CCN(Cc2ccc(-c3cc(F)cc(Br)c3)cc2C(F)(F)F)CC1
InChIInChI=1S/C20H21BrF4N2/c1-2-26-5-7-27(8-6-26)13-15-4-3-14(11-19(15)20(23,24)25)16-9-17(21)12-18(22)10-16/h3-4,9-12H,2,5-8,13H2,1H3
InChIKeyDEUUDKCUDUFVSQ-UHFFFAOYSA-N
XLogP5.41
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.30
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-Bromo-4-fluorobenzyl)-4-methylpiperazine
CID 765192
Cambridge id 5259116
CID 791409
1-(3-Methylbenzyl)-4-[2-(trifluoromethyl)benzyl]piperazine
CID 570899
1-(4-Bromobenzyl)-4-[4-(trifluoromethyl)benzyl]piperazine
CID 1222693
1-(4-Methylbenzyl)-4-[2-(trifluoromethyl)benzyl]piperazine
CID 829326
1-(3-Bromo-4-fluorobenzyl)-4-cinnamylpiperazine
CID 1069664
1-(2-Bromobenzyl)-4-[2-(trifluoromethyl)benzyl]piperazine
CID 1126270
1-[(3-Bromophenyl)methyl]-4-[(4-fluorophenyl)methyl]piperazine
CID 1350316
1-[(3-Bromo-4-fluorophenyl)methyl]-4-ethylpiperazine
CID 2838089
1-[(2-Bromophenyl)methyl]-4-[[4-(trifluoromethyl)phenyl]methyl]piperidine
CID 24720523
N-[(3-bromo-5-fluorophenyl)methyl]-1-(4-tert-butylphenyl)-N-methylmethanamine
CID 18509501
N-[(5-bromo-2-fluorophenyl)methyl]-1-(4-tert-butylphenyl)-N-methylmethanamine
CID 18509517

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(3-bromo-5-fluorophenyl)-2-(trifluoromethyl)phenyl]methyl]-4-ethylpiperazine?
The IUPAC name of 1-[[4-(3-bromo-5-fluorophenyl)-2-(trifluoromethyl)phenyl]methyl]-4-ethylpiperazine (CID 139437136) is 1-[[4-(3-bromo-5-fluorophenyl)-2-(trifluoromethyl)phenyl]methyl]-4-ethylpiperazine.
What is the SMILES notation for 1-[[4-(3-bromo-5-fluorophenyl)-2-(trifluoromethyl)phenyl]methyl]-4-ethylpiperazine?
The canonical SMILES for 1-[[4-(3-bromo-5-fluorophenyl)-2-(trifluoromethyl)phenyl]methyl]-4-ethylpiperazine is CCN1CCN(Cc2ccc(-c3cc(F)cc(Br)c3)cc2C(F)(F)F)CC1.
What is the InChIKey of 1-[[4-(3-bromo-5-fluorophenyl)-2-(trifluoromethyl)phenyl]methyl]-4-ethylpiperazine?
The InChIKey is DEUUDKCUDUFVSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrF4N2/c1-2-26-5-7-27(8-6-26)13-15-4-3-14(11-19(15)20(23,24)25)16-9-17(21)12-18(22)10-16/h3-4,9-12H,2,5-8,13H2,1H3.
What are the key properties of 1-[[4-(3-bromo-5-fluorophenyl)-2-(trifluoromethyl)phenyl]methyl]-4-ethylpiperazine?
1-[[4-(3-bromo-5-fluorophenyl)-2-(trifluoromethyl)phenyl]methyl]-4-ethylpiperazine has a molecular weight of 445.30 g/mol, XLogP of 5.41, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(3-bromo-5-fluorophenyl)-2-(trifluoromethyl)phenyl]methyl]-4-ethylpiperazine is sourced from PubChem (CID 139437136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).