3-[2-bromoethyl(2,2,2-trifluoroethyl)amino]-1-methylpyrazin-2-one

C9H11BrF3N3O — CID 107490416

IUPAC3-[2-bromoethyl(2,2,2-trifluoroethyl)amino]-1-methylpyrazin-2-one
SMILESCn1ccnc(N(CCBr)CC(F)(F)F)c1=O
InChIInChI=1S/C9H11BrF3N3O/c1-15-5-3-14-7(8(15)17)16(4-2-10)6-9(11,12)13/h3,5H,2,4,6H2,1H3
InChIKeyBZYQVIHEBMOMMQ-UHFFFAOYSA-N
MW314.11 g/mol
LogP1.54
Rot. Bonds4

About 3-[2-bromoethyl(2,2,2-trifluoroethyl)amino]-1-methylpyrazin-2-one

3-[2-bromoethyl(2,2,2-trifluoroethyl)amino]-1-methylpyrazin-2-one (PubChem CID 107490416) has the molecular formula C9H11BrF3N3O and a molecular weight of 314.11 g/mol. Its IUPAC name is 3-[2-bromoethyl(2,2,2-trifluoroethyl)amino]-1-methylpyrazin-2-one.

Molecular Properties

Compound Name3-[2-bromoethyl(2,2,2-trifluoroethyl)amino]-1-methylpyrazin-2-one
PubChem CID107490416
Molecular FormulaC9H11BrF3N3O
Molecular Weight314.11 g/mol
Exact Mass313.00
IUPAC Name3-[2-bromoethyl(2,2,2-trifluoroethyl)amino]-1-methylpyrazin-2-one
SMILESCn1ccnc(N(CCBr)CC(F)(F)F)c1=O
InChIInChI=1S/C9H11BrF3N3O/c1-15-5-3-14-7(8(15)17)16(4-2-10)6-9(11,12)13/h3,5H,2,4,6H2,1H3
InChIKeyBZYQVIHEBMOMMQ-UHFFFAOYSA-N
XLogP1.54
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.11
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-bromoethyl(2,2,2-trifluoroethyl)amino]-1-methylpyrazin-2-one?
The IUPAC name of 3-[2-bromoethyl(2,2,2-trifluoroethyl)amino]-1-methylpyrazin-2-one (CID 107490416) is 3-[2-bromoethyl(2,2,2-trifluoroethyl)amino]-1-methylpyrazin-2-one.
What is the SMILES notation for 3-[2-bromoethyl(2,2,2-trifluoroethyl)amino]-1-methylpyrazin-2-one?
The canonical SMILES for 3-[2-bromoethyl(2,2,2-trifluoroethyl)amino]-1-methylpyrazin-2-one is Cn1ccnc(N(CCBr)CC(F)(F)F)c1=O.
What is the InChIKey of 3-[2-bromoethyl(2,2,2-trifluoroethyl)amino]-1-methylpyrazin-2-one?
The InChIKey is BZYQVIHEBMOMMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrF3N3O/c1-15-5-3-14-7(8(15)17)16(4-2-10)6-9(11,12)13/h3,5H,2,4,6H2,1H3.
What are the key properties of 3-[2-bromoethyl(2,2,2-trifluoroethyl)amino]-1-methylpyrazin-2-one?
3-[2-bromoethyl(2,2,2-trifluoroethyl)amino]-1-methylpyrazin-2-one has a molecular weight of 314.11 g/mol, XLogP of 1.54, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-bromoethyl(2,2,2-trifluoroethyl)amino]-1-methylpyrazin-2-one is sourced from PubChem (CID 107490416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).