1-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-2-pyridin-3-ylpiperazine

C17H18BrF2N3O — CID 120755297

IUPAC1-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-2-pyridin-3-ylpiperazine
SMILESFC(F)Oc1ccc(Br)cc1CN1CCNCC1c1cccnc1
InChIInChI=1S/C17H18BrF2N3O/c18-14-3-4-16(24-17(19)20)13(8-14)11-23-7-6-22-10-15(23)12-2-1-5-21-9-12/h1-5,8-9,15,17,22H,6-7,10-11H2
InChIKeyAKMPRZDDXLJWRR-UHFFFAOYSA-N
MW398.25 g/mol
LogP3.59
Rot. Bonds5

About 1-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-2-pyridin-3-ylpiperazine

1-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-2-pyridin-3-ylpiperazine (PubChem CID 120755297) has the molecular formula C17H18BrF2N3O and a molecular weight of 398.25 g/mol. Its IUPAC name is 1-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-2-pyridin-3-ylpiperazine.

Molecular Properties

Compound Name1-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-2-pyridin-3-ylpiperazine
PubChem CID120755297
Molecular FormulaC17H18BrF2N3O
Molecular Weight398.25 g/mol
Exact Mass397.06
IUPAC Name1-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-2-pyridin-3-ylpiperazine
SMILESFC(F)Oc1ccc(Br)cc1CN1CCNCC1c1cccnc1
InChIInChI=1S/C17H18BrF2N3O/c18-14-3-4-16(24-17(19)20)13(8-14)11-23-7-6-22-10-15(23)12-2-1-5-21-9-12/h1-5,8-9,15,17,22H,6-7,10-11H2
InChIKeyAKMPRZDDXLJWRR-UHFFFAOYSA-N
XLogP3.59
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.25
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[2-(difluoromethoxy)phenyl]methyl]-2-pyridin-3-ylpiperazine
CID 120754669
1-[(4-bromophenyl)methyl]-2-pyridin-3-ylpiperazine
CID 120755894
1-[(3-bromophenyl)methyl]-2-pyridin-3-ylpiperazine
CID 120768370
1-[(2-bromo-4,5-dimethoxyphenyl)methyl]-2-pyridin-3-ylpiperazine;hydrochloride
CID 120754788
1-[(2-bromophenyl)methyl]-2-pyridin-3-ylpiperazine;hydrochloride
CID 120755094
1-[(3-bromo-4-methoxyphenyl)methyl]-2-pyridin-3-ylpiperazine
CID 120767798
2-pyridin-3-yl-1-[(2,4,5-trimethylphenyl)methyl]piperazine
CID 120768364
1-[(5-fluoro-2-methylphenyl)methyl]-2-pyridin-3-ylpiperazine;hydrochloride
CID 120768241
1-[(4-fluorophenyl)methyl]-2-pyridin-3-ylpiperazine;hydrochloride
CID 120754578
1-[(2,4-dimethylphenyl)methyl]-2-pyridin-3-ylpiperazine
CID 120768082
1-[(2,5-dichlorophenyl)methyl]-2-pyridin-3-ylpiperazine
CID 120754425
2-pyridin-3-yl-1-(pyridin-4-ylmethyl)piperazine
CID 120768078

Frequently Asked Questions

What is the IUPAC name of 1-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-2-pyridin-3-ylpiperazine?
The IUPAC name of 1-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-2-pyridin-3-ylpiperazine (CID 120755297) is 1-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-2-pyridin-3-ylpiperazine.
What is the SMILES notation for 1-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-2-pyridin-3-ylpiperazine?
The canonical SMILES for 1-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-2-pyridin-3-ylpiperazine is FC(F)Oc1ccc(Br)cc1CN1CCNCC1c1cccnc1.
What is the InChIKey of 1-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-2-pyridin-3-ylpiperazine?
The InChIKey is AKMPRZDDXLJWRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrF2N3O/c18-14-3-4-16(24-17(19)20)13(8-14)11-23-7-6-22-10-15(23)12-2-1-5-21-9-12/h1-5,8-9,15,17,22H,6-7,10-11H2.
What are the key properties of 1-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-2-pyridin-3-ylpiperazine?
1-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-2-pyridin-3-ylpiperazine has a molecular weight of 398.25 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-bromo-2-(difluoromethoxy)phenyl]methyl]-2-pyridin-3-ylpiperazine is sourced from PubChem (CID 120755297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).