1-[5-(bromomethyl)-3-methyl-2-pyridinyl]-4-(2,2,2-trifluoroethyl)piperazine

C13H17BrF3N3 — CID 107082997

IUPAC1-[5-(bromomethyl)-3-methyl-2-pyridinyl]-4-(2,2,2-trifluoroethyl)piperazine
SMILESCc1cc(CBr)cnc1N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C13H17BrF3N3/c1-10-6-11(7-14)8-18-12(10)20-4-2-19(3-5-20)9-13(15,16)17/h6,8H,2-5,7,9H2,1H3
InChIKeyBZWUGONZBUFXSZ-UHFFFAOYSA-N
MW352.20 g/mol
LogP2.97
Rot. Bonds3

About 1-[5-(bromomethyl)-3-methyl-2-pyridinyl]-4-(2,2,2-trifluoroethyl)piperazine

1-[5-(bromomethyl)-3-methyl-2-pyridinyl]-4-(2,2,2-trifluoroethyl)piperazine (PubChem CID 107082997) has the molecular formula C13H17BrF3N3 and a molecular weight of 352.20 g/mol. Its IUPAC name is 1-[5-(bromomethyl)-3-methyl-2-pyridinyl]-4-(2,2,2-trifluoroethyl)piperazine.

Molecular Properties

Compound Name1-[5-(bromomethyl)-3-methyl-2-pyridinyl]-4-(2,2,2-trifluoroethyl)piperazine
PubChem CID107082997
Molecular FormulaC13H17BrF3N3
Molecular Weight352.20 g/mol
Exact Mass351.06
IUPAC Name1-[5-(bromomethyl)-3-methyl-2-pyridinyl]-4-(2,2,2-trifluoroethyl)piperazine
SMILESCc1cc(CBr)cnc1N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C13H17BrF3N3/c1-10-6-11(7-14)8-18-12(10)20-4-2-19(3-5-20)9-13(15,16)17/h6,8H,2-5,7,9H2,1H3
InChIKeyBZWUGONZBUFXSZ-UHFFFAOYSA-N
XLogP2.97
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.20
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

[5-methyl-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]-3-pyridinyl]methanol
CID 80628715
5-(bromomethyl)-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrimidine
CID 107083003
1-[5-(bromomethyl)-3-methyl-2-pyridinyl]-4-pyridin-2-ylpiperazine
CID 107079300
4-[5-(bromomethyl)-3-methyl-2-pyridinyl]-1,4-oxazepane
CID 107082975
1-[5-(bromomethyl)-3-methyl-2-pyridinyl]-4,4-dimethylazepane
CID 107084111
5-bromo-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyridin-3-amine
CID 79535453
5-(bromomethyl)-3-methyl-2-(3-methylpyrrolidin-1-yl)pyridine
CID 107080841
4-methyl-6-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyridin-3-amine
CID 79176141
4-[5-(bromomethyl)-3-methyl-2-pyridinyl]-2-ethyl-1-methylpiperazine
CID 107083540
5-(bromomethyl)-2-(3-ethylpiperidin-1-yl)-3-methylpyridine
CID 107080495
1-[5-(bromomethyl)-3-methyl-2-pyridinyl]-N,N-dimethylpyrrolidin-3-amine
CID 107083279
4-[5-(bromomethyl)-3-methyl-2-pyridinyl]-2-ethylmorpholine
CID 107080311

Frequently Asked Questions

What is the IUPAC name of 1-[5-(bromomethyl)-3-methyl-2-pyridinyl]-4-(2,2,2-trifluoroethyl)piperazine?
The IUPAC name of 1-[5-(bromomethyl)-3-methyl-2-pyridinyl]-4-(2,2,2-trifluoroethyl)piperazine (CID 107082997) is 1-[5-(bromomethyl)-3-methyl-2-pyridinyl]-4-(2,2,2-trifluoroethyl)piperazine.
What is the SMILES notation for 1-[5-(bromomethyl)-3-methyl-2-pyridinyl]-4-(2,2,2-trifluoroethyl)piperazine?
The canonical SMILES for 1-[5-(bromomethyl)-3-methyl-2-pyridinyl]-4-(2,2,2-trifluoroethyl)piperazine is Cc1cc(CBr)cnc1N1CCN(CC(F)(F)F)CC1.
What is the InChIKey of 1-[5-(bromomethyl)-3-methyl-2-pyridinyl]-4-(2,2,2-trifluoroethyl)piperazine?
The InChIKey is BZWUGONZBUFXSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrF3N3/c1-10-6-11(7-14)8-18-12(10)20-4-2-19(3-5-20)9-13(15,16)17/h6,8H,2-5,7,9H2,1H3.
What are the key properties of 1-[5-(bromomethyl)-3-methyl-2-pyridinyl]-4-(2,2,2-trifluoroethyl)piperazine?
1-[5-(bromomethyl)-3-methyl-2-pyridinyl]-4-(2,2,2-trifluoroethyl)piperazine has a molecular weight of 352.20 g/mol, XLogP of 2.97, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(bromomethyl)-3-methyl-2-pyridinyl]-4-(2,2,2-trifluoroethyl)piperazine is sourced from PubChem (CID 107082997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).