1-[2-(5-bromo-2-methylphenyl)-2,2-difluoroethyl]piperazine

C13H17BrF2N2 — CID 116840464

IUPAC1-[2-(5-bromo-2-methylphenyl)-2,2-difluoroethyl]piperazine
SMILESCc1ccc(Br)cc1C(F)(F)CN1CCNCC1
InChIInChI=1S/C13H17BrF2N2/c1-10-2-3-11(14)8-12(10)13(15,16)9-18-6-4-17-5-7-18/h2-3,8,17H,4-7,9H2,1H3
InChIKeyLCQOYNQJAVZYSF-UHFFFAOYSA-N
MW319.19 g/mol
LogP2.75
Rot. Bonds3

About 1-[2-(5-bromo-2-methylphenyl)-2,2-difluoroethyl]piperazine

1-[2-(5-bromo-2-methylphenyl)-2,2-difluoroethyl]piperazine (PubChem CID 116840464) has the molecular formula C13H17BrF2N2 and a molecular weight of 319.19 g/mol. Its IUPAC name is 1-[2-(5-bromo-2-methylphenyl)-2,2-difluoroethyl]piperazine.

Molecular Properties

Compound Name1-[2-(5-bromo-2-methylphenyl)-2,2-difluoroethyl]piperazine
PubChem CID116840464
Molecular FormulaC13H17BrF2N2
Molecular Weight319.19 g/mol
Exact Mass318.05
IUPAC Name1-[2-(5-bromo-2-methylphenyl)-2,2-difluoroethyl]piperazine
SMILESCc1ccc(Br)cc1C(F)(F)CN1CCNCC1
InChIInChI=1S/C13H17BrF2N2/c1-10-2-3-11(14)8-12(10)13(15,16)9-18-6-4-17-5-7-18/h2-3,8,17H,4-7,9H2,1H3
InChIKeyLCQOYNQJAVZYSF-UHFFFAOYSA-N
XLogP2.75
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.19
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2-(2,5-dimethylphenyl)-2,2-difluoroethyl]piperazine
CID 116840439
1-[2-(5-bromo-2-fluorophenyl)-2-methylpropyl]piperazine
CID 116829830
1-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-1,4-diazepane
CID 120834329
1-[[4-bromo-2-(trifluoromethyl)phenyl]methyl]-1,4-diazepane;hydrochloride
CID 120834328
1-(5-bromo-2-methylphenyl)-N-(piperazin-1-ylmethyl)methanamine
CID 115230024
1-[(1R)-1-(5-bromo-2-methylphenyl)-2,2,2-trifluoroethyl]piperazine
CID 171179200
2-[2-(5-bromo-2-methylphenyl)-2,2-difluoroethyl]pyrrolidine
CID 116840165
2-(2,5-dimethylphenyl)-1-piperazin-1-ylpropan-2-ol
CID 82296659
5-bromo-N-(3-piperazin-1-ylpropyl)-2-(trifluoromethyl)aniline
CID 107286817
1-[2,2-difluoro-2-(3-fluorophenyl)ethyl]piperazine
CID 83855536
1-(5-bromo-2-methylphenyl)-1,4-diazepane
CID 64943208
N-[4-bromo-2-(trifluoromethyl)phenyl]-2-piperazin-1-ylacetamide
CID 60792385

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-bromo-2-methylphenyl)-2,2-difluoroethyl]piperazine?
The IUPAC name of 1-[2-(5-bromo-2-methylphenyl)-2,2-difluoroethyl]piperazine (CID 116840464) is 1-[2-(5-bromo-2-methylphenyl)-2,2-difluoroethyl]piperazine.
What is the SMILES notation for 1-[2-(5-bromo-2-methylphenyl)-2,2-difluoroethyl]piperazine?
The canonical SMILES for 1-[2-(5-bromo-2-methylphenyl)-2,2-difluoroethyl]piperazine is Cc1ccc(Br)cc1C(F)(F)CN1CCNCC1.
What is the InChIKey of 1-[2-(5-bromo-2-methylphenyl)-2,2-difluoroethyl]piperazine?
The InChIKey is LCQOYNQJAVZYSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrF2N2/c1-10-2-3-11(14)8-12(10)13(15,16)9-18-6-4-17-5-7-18/h2-3,8,17H,4-7,9H2,1H3.
What are the key properties of 1-[2-(5-bromo-2-methylphenyl)-2,2-difluoroethyl]piperazine?
1-[2-(5-bromo-2-methylphenyl)-2,2-difluoroethyl]piperazine has a molecular weight of 319.19 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-bromo-2-methylphenyl)-2,2-difluoroethyl]piperazine is sourced from PubChem (CID 116840464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).