1-[(4-bromo-2-fluorophenyl)methyl]-4-tert-butylpiperazine

C15H22BrFN2 — CID 61057200

IUPAC1-[(4-bromo-2-fluorophenyl)methyl]-4-tert-butylpiperazine
SMILESCC(C)(C)N1CCN(Cc2ccc(Br)cc2F)CC1
InChIInChI=1S/C15H22BrFN2/c1-15(2,3)19-8-6-18(7-9-19)11-12-4-5-13(16)10-14(12)17/h4-5,10H,6-9,11H2,1-3H3
InChIKeyATHTVUVLMOBDGO-UHFFFAOYSA-N
MW329.26 g/mol
LogP3.50
Rot. Bonds2

About 1-[(4-bromo-2-fluorophenyl)methyl]-4-tert-butylpiperazine

1-[(4-bromo-2-fluorophenyl)methyl]-4-tert-butylpiperazine (PubChem CID 61057200) has the molecular formula C15H22BrFN2 and a molecular weight of 329.26 g/mol. Its IUPAC name is 1-[(4-bromo-2-fluorophenyl)methyl]-4-tert-butylpiperazine.

Molecular Properties

Compound Name1-[(4-bromo-2-fluorophenyl)methyl]-4-tert-butylpiperazine
PubChem CID61057200
Molecular FormulaC15H22BrFN2
Molecular Weight329.26 g/mol
Exact Mass328.10
IUPAC Name1-[(4-bromo-2-fluorophenyl)methyl]-4-tert-butylpiperazine
SMILESCC(C)(C)N1CCN(Cc2ccc(Br)cc2F)CC1
InChIInChI=1S/C15H22BrFN2/c1-15(2,3)19-8-6-18(7-9-19)11-12-4-5-13(16)10-14(12)17/h4-5,10H,6-9,11H2,1-3H3
InChIKeyATHTVUVLMOBDGO-UHFFFAOYSA-N
XLogP3.50
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.26
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-[4-[(4-bromo-2-fluorophenyl)methyl]piperazin-1-yl]phenol
CID 8689938
[1-[(4-bromo-2-fluorophenyl)methyl]piperidin-4-yl]methanamine
CID 43438739
1-[(4-bromo-2-fluorophenyl)methyl]azetidin-3-amine
CID 65245079
1-[(4-bromo-2-fluorophenyl)methyl]-N,N-dimethylpyrrolidin-3-amine
CID 63165088
tert-butyl N-[1-[(4-bromo-2-fluorophenyl)methyl]piperidin-4-yl]carbamate
CID 60512993
1-[(4-bromo-2-fluorophenyl)methyl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine
CID 55354194
1-[(4-bromo-2-fluorophenyl)methyl]piperidine-4-carboxylic acid;hydrochloride
CID 119907180
1-[(4-bromo-2-fluorophenyl)methyl]-3-chloro-4-methylpiperidine
CID 102959961
2-[4-[(4-bromo-2-fluorophenyl)methyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide
CID 51239949
1-[4-[(2-amino-4-bromophenyl)methyl]piperazin-1-yl]-2-methylpropan-2-ol
CID 114380449
1-[(4-bromo-2-fluorophenyl)methyl]-3,3-dimethylpiperidin-4-amine;hydrochloride
CID 120776732
1-[(4-bromo-2-fluorophenyl)methyl]-3-ethylpiperidin-4-one
CID 114508933

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-2-fluorophenyl)methyl]-4-tert-butylpiperazine?
The IUPAC name of 1-[(4-bromo-2-fluorophenyl)methyl]-4-tert-butylpiperazine (CID 61057200) is 1-[(4-bromo-2-fluorophenyl)methyl]-4-tert-butylpiperazine.
What is the SMILES notation for 1-[(4-bromo-2-fluorophenyl)methyl]-4-tert-butylpiperazine?
The canonical SMILES for 1-[(4-bromo-2-fluorophenyl)methyl]-4-tert-butylpiperazine is CC(C)(C)N1CCN(Cc2ccc(Br)cc2F)CC1.
What is the InChIKey of 1-[(4-bromo-2-fluorophenyl)methyl]-4-tert-butylpiperazine?
The InChIKey is ATHTVUVLMOBDGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrFN2/c1-15(2,3)19-8-6-18(7-9-19)11-12-4-5-13(16)10-14(12)17/h4-5,10H,6-9,11H2,1-3H3.
What are the key properties of 1-[(4-bromo-2-fluorophenyl)methyl]-4-tert-butylpiperazine?
1-[(4-bromo-2-fluorophenyl)methyl]-4-tert-butylpiperazine has a molecular weight of 329.26 g/mol, XLogP of 3.50, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromo-2-fluorophenyl)methyl]-4-tert-butylpiperazine is sourced from PubChem (CID 61057200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).