2-(2-bromo-3,3,3-trifluoropropyl)sulfanyl-5-methylpyrimidine

C8H8BrF3N2S — CID 64756934

IUPAC2-(2-bromo-3,3,3-trifluoropropyl)sulfanyl-5-methylpyrimidine
SMILESCc1cnc(SCC(Br)C(F)(F)F)nc1
InChIInChI=1S/C8H8BrF3N2S/c1-5-2-13-7(14-3-5)15-4-6(9)8(10,11)12/h2-3,6H,4H2,1H3
InChIKeyWJYBILIRZLCWIS-UHFFFAOYSA-N
MW301.13 g/mol
LogP3.20
Rot. Bonds3

About 2-(2-bromo-3,3,3-trifluoropropyl)sulfanyl-5-methylpyrimidine

2-(2-bromo-3,3,3-trifluoropropyl)sulfanyl-5-methylpyrimidine (PubChem CID 64756934) has the molecular formula C8H8BrF3N2S and a molecular weight of 301.13 g/mol. Its IUPAC name is 2-(2-bromo-3,3,3-trifluoropropyl)sulfanyl-5-methylpyrimidine.

Molecular Properties

Compound Name2-(2-bromo-3,3,3-trifluoropropyl)sulfanyl-5-methylpyrimidine
PubChem CID64756934
Molecular FormulaC8H8BrF3N2S
Molecular Weight301.13 g/mol
Exact Mass299.95
IUPAC Name2-(2-bromo-3,3,3-trifluoropropyl)sulfanyl-5-methylpyrimidine
SMILESCc1cnc(SCC(Br)C(F)(F)F)nc1
InChIInChI=1S/C8H8BrF3N2S/c1-5-2-13-7(14-3-5)15-4-6(9)8(10,11)12/h2-3,6H,4H2,1H3
InChIKeyWJYBILIRZLCWIS-UHFFFAOYSA-N
XLogP3.20
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.13
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(2-bromo-3,3,3-trifluoropropyl)sulfanyl-5-methylpyrimidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-3,3,3-trifluoropropyl)sulfanyl-5-methylpyrimidine?
The IUPAC name of 2-(2-bromo-3,3,3-trifluoropropyl)sulfanyl-5-methylpyrimidine (CID 64756934) is 2-(2-bromo-3,3,3-trifluoropropyl)sulfanyl-5-methylpyrimidine.
What is the SMILES notation for 2-(2-bromo-3,3,3-trifluoropropyl)sulfanyl-5-methylpyrimidine?
The canonical SMILES for 2-(2-bromo-3,3,3-trifluoropropyl)sulfanyl-5-methylpyrimidine is Cc1cnc(SCC(Br)C(F)(F)F)nc1.
What is the InChIKey of 2-(2-bromo-3,3,3-trifluoropropyl)sulfanyl-5-methylpyrimidine?
The InChIKey is WJYBILIRZLCWIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrF3N2S/c1-5-2-13-7(14-3-5)15-4-6(9)8(10,11)12/h2-3,6H,4H2,1H3.
What are the key properties of 2-(2-bromo-3,3,3-trifluoropropyl)sulfanyl-5-methylpyrimidine?
2-(2-bromo-3,3,3-trifluoropropyl)sulfanyl-5-methylpyrimidine has a molecular weight of 301.13 g/mol, XLogP of 3.20, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-3,3,3-trifluoropropyl)sulfanyl-5-methylpyrimidine is sourced from PubChem (CID 64756934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).