1-[(4-bromo-2-fluorophenyl)methyl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine

C17H16BrF4N3 — CID 55354194

IUPAC1-[(4-bromo-2-fluorophenyl)methyl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine
SMILESFc1cc(Br)ccc1CN1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C17H16BrF4N3/c18-14-3-1-12(15(19)9-14)11-24-5-7-25(8-6-24)16-4-2-13(10-23-16)17(20,21)22/h1-4,9-10H,5-8,11H2
InChIKeyOLQDPPFBOUDQOR-UHFFFAOYSA-N
MW418.23 g/mol
LogP4.32
Rot. Bonds3

About 1-[(4-bromo-2-fluorophenyl)methyl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine

1-[(4-bromo-2-fluorophenyl)methyl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine (PubChem CID 55354194) has the molecular formula C17H16BrF4N3 and a molecular weight of 418.23 g/mol. Its IUPAC name is 1-[(4-bromo-2-fluorophenyl)methyl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine.

Molecular Properties

Compound Name1-[(4-bromo-2-fluorophenyl)methyl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine
PubChem CID55354194
Molecular FormulaC17H16BrF4N3
Molecular Weight418.23 g/mol
Exact Mass417.05
IUPAC Name1-[(4-bromo-2-fluorophenyl)methyl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine
SMILESFc1cc(Br)ccc1CN1CCN(c2ccc(C(F)(F)F)cn2)CC1
InChIInChI=1S/C17H16BrF4N3/c18-14-3-1-12(15(19)9-14)11-24-5-7-25(8-6-24)16-4-2-13(10-23-16)17(20,21)22/h1-4,9-10H,5-8,11H2
InChIKeyOLQDPPFBOUDQOR-UHFFFAOYSA-N
XLogP4.32
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.23
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-fluoro-4-[[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methyl]benzonitrile
CID 38559597
1-[(2-fluorophenyl)methyl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine
CID 78782251
1-[(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine
CID 32698855
1-(5-bromo-3-fluoro-2-pyridinyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine
CID 166605221
1-[(4-chlorophenyl)methyl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine
CID 45277944
1-[(4-bromo-2-fluorophenyl)methyl]-4-tert-butylpiperazine
CID 61057200
N-(4-bromo-2-fluorophenyl)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]propanamide
CID 46562896
1-[(5-chloro-1-methylimidazol-2-yl)methyl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine
CID 26601789
1-methyl-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine
CID 829355
N,N-dimethyl-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]ethanamine
CID 174557120
2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-5-(trifluoromethyl)pyridine
CID 60639194
1-(4-fluorophenyl)-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine
CID 3702315

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-2-fluorophenyl)methyl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine?
The IUPAC name of 1-[(4-bromo-2-fluorophenyl)methyl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine (CID 55354194) is 1-[(4-bromo-2-fluorophenyl)methyl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine.
What is the SMILES notation for 1-[(4-bromo-2-fluorophenyl)methyl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine?
The canonical SMILES for 1-[(4-bromo-2-fluorophenyl)methyl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine is Fc1cc(Br)ccc1CN1CCN(c2ccc(C(F)(F)F)cn2)CC1.
What is the InChIKey of 1-[(4-bromo-2-fluorophenyl)methyl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine?
The InChIKey is OLQDPPFBOUDQOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrF4N3/c18-14-3-1-12(15(19)9-14)11-24-5-7-25(8-6-24)16-4-2-13(10-23-16)17(20,21)22/h1-4,9-10H,5-8,11H2.
What are the key properties of 1-[(4-bromo-2-fluorophenyl)methyl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine?
1-[(4-bromo-2-fluorophenyl)methyl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine has a molecular weight of 418.23 g/mol, XLogP of 4.32, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromo-2-fluorophenyl)methyl]-4-[5-(trifluoromethyl)-2-pyridinyl]piperazine is sourced from PubChem (CID 55354194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).