5-[2-[2-(bromomethyl)-4-(trifluoromethyl)phenyl]ethynyl]-2,3-dimethoxypyrazine

C16H12BrF3N2O2 — CID 163867388

IUPAC5-[2-[2-(bromomethyl)-4-(trifluoromethyl)phenyl]ethynyl]-2,3-dimethoxypyrazine
SMILESCOc1ncc(C#Cc2ccc(C(F)(F)F)cc2CBr)nc1OC
InChIInChI=1S/C16H12BrF3N2O2/c1-23-14-15(24-2)22-13(9-21-14)6-4-10-3-5-12(16(18,19)20)7-11(10)8-17/h3,5,7,9H,8H2,1-2H3
InChIKeyPHURUJCJAJIKTQ-UHFFFAOYSA-N
MW401.18 g/mol
LogP3.81
Rot. Bonds3

About 5-[2-[2-(bromomethyl)-4-(trifluoromethyl)phenyl]ethynyl]-2,3-dimethoxypyrazine

5-[2-[2-(bromomethyl)-4-(trifluoromethyl)phenyl]ethynyl]-2,3-dimethoxypyrazine (PubChem CID 163867388) has the molecular formula C16H12BrF3N2O2 and a molecular weight of 401.18 g/mol. Its IUPAC name is 5-[2-[2-(bromomethyl)-4-(trifluoromethyl)phenyl]ethynyl]-2,3-dimethoxypyrazine.

Molecular Properties

Compound Name5-[2-[2-(bromomethyl)-4-(trifluoromethyl)phenyl]ethynyl]-2,3-dimethoxypyrazine
PubChem CID163867388
Molecular FormulaC16H12BrF3N2O2
Molecular Weight401.18 g/mol
Exact Mass400.00
IUPAC Name5-[2-[2-(bromomethyl)-4-(trifluoromethyl)phenyl]ethynyl]-2,3-dimethoxypyrazine
SMILESCOc1ncc(C#Cc2ccc(C(F)(F)F)cc2CBr)nc1OC
InChIInChI=1S/C16H12BrF3N2O2/c1-23-14-15(24-2)22-13(9-21-14)6-4-10-3-5-12(16(18,19)20)7-11(10)8-17/h3,5,7,9H,8H2,1-2H3
InChIKeyPHURUJCJAJIKTQ-UHFFFAOYSA-N
XLogP3.81
TPSA44.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.18
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-(bromomethyl)-4-(trifluoromethyl)phenyl]ethynyl]-2,3-dimethoxypyrazine?
The IUPAC name of 5-[2-[2-(bromomethyl)-4-(trifluoromethyl)phenyl]ethynyl]-2,3-dimethoxypyrazine (CID 163867388) is 5-[2-[2-(bromomethyl)-4-(trifluoromethyl)phenyl]ethynyl]-2,3-dimethoxypyrazine.
What is the SMILES notation for 5-[2-[2-(bromomethyl)-4-(trifluoromethyl)phenyl]ethynyl]-2,3-dimethoxypyrazine?
The canonical SMILES for 5-[2-[2-(bromomethyl)-4-(trifluoromethyl)phenyl]ethynyl]-2,3-dimethoxypyrazine is COc1ncc(C#Cc2ccc(C(F)(F)F)cc2CBr)nc1OC.
What is the InChIKey of 5-[2-[2-(bromomethyl)-4-(trifluoromethyl)phenyl]ethynyl]-2,3-dimethoxypyrazine?
The InChIKey is PHURUJCJAJIKTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrF3N2O2/c1-23-14-15(24-2)22-13(9-21-14)6-4-10-3-5-12(16(18,19)20)7-11(10)8-17/h3,5,7,9H,8H2,1-2H3.
What are the key properties of 5-[2-[2-(bromomethyl)-4-(trifluoromethyl)phenyl]ethynyl]-2,3-dimethoxypyrazine?
5-[2-[2-(bromomethyl)-4-(trifluoromethyl)phenyl]ethynyl]-2,3-dimethoxypyrazine has a molecular weight of 401.18 g/mol, XLogP of 3.81, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[2-(bromomethyl)-4-(trifluoromethyl)phenyl]ethynyl]-2,3-dimethoxypyrazine is sourced from PubChem (CID 163867388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).