2-[(5-bromo-2-fluorophenyl)methylsulfanyl]-4-(trifluoromethyl)pyrimidine

C12H7BrF4N2S — CID 60593655

IUPAC2-[(5-bromo-2-fluorophenyl)methylsulfanyl]-4-(trifluoromethyl)pyrimidine
SMILESFc1ccc(Br)cc1CSc1nccc(C(F)(F)F)n1
InChIInChI=1S/C12H7BrF4N2S/c13-8-1-2-9(14)7(5-8)6-20-11-18-4-3-10(19-11)12(15,16)17/h1-5H,6H2
InChIKeyGQZOWAVOTVLLNH-UHFFFAOYSA-N
MW367.17 g/mol
LogP4.69
Rot. Bonds3

About 2-[(5-bromo-2-fluorophenyl)methylsulfanyl]-4-(trifluoromethyl)pyrimidine

2-[(5-bromo-2-fluorophenyl)methylsulfanyl]-4-(trifluoromethyl)pyrimidine (PubChem CID 60593655) has the molecular formula C12H7BrF4N2S and a molecular weight of 367.17 g/mol. Its IUPAC name is 2-[(5-bromo-2-fluorophenyl)methylsulfanyl]-4-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name2-[(5-bromo-2-fluorophenyl)methylsulfanyl]-4-(trifluoromethyl)pyrimidine
PubChem CID60593655
Molecular FormulaC12H7BrF4N2S
Molecular Weight367.17 g/mol
Exact Mass365.94
IUPAC Name2-[(5-bromo-2-fluorophenyl)methylsulfanyl]-4-(trifluoromethyl)pyrimidine
SMILESFc1ccc(Br)cc1CSc1nccc(C(F)(F)F)n1
InChIInChI=1S/C12H7BrF4N2S/c13-8-1-2-9(14)7(5-8)6-20-11-18-4-3-10(19-11)12(15,16)17/h1-5H,6H2
InChIKeyGQZOWAVOTVLLNH-UHFFFAOYSA-N
XLogP4.69
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.17
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2-fluorophenyl)methylsulfanyl]-4-(trifluoromethyl)pyrimidine?
The IUPAC name of 2-[(5-bromo-2-fluorophenyl)methylsulfanyl]-4-(trifluoromethyl)pyrimidine (CID 60593655) is 2-[(5-bromo-2-fluorophenyl)methylsulfanyl]-4-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 2-[(5-bromo-2-fluorophenyl)methylsulfanyl]-4-(trifluoromethyl)pyrimidine?
The canonical SMILES for 2-[(5-bromo-2-fluorophenyl)methylsulfanyl]-4-(trifluoromethyl)pyrimidine is Fc1ccc(Br)cc1CSc1nccc(C(F)(F)F)n1.
What is the InChIKey of 2-[(5-bromo-2-fluorophenyl)methylsulfanyl]-4-(trifluoromethyl)pyrimidine?
The InChIKey is GQZOWAVOTVLLNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7BrF4N2S/c13-8-1-2-9(14)7(5-8)6-20-11-18-4-3-10(19-11)12(15,16)17/h1-5H,6H2.
What are the key properties of 2-[(5-bromo-2-fluorophenyl)methylsulfanyl]-4-(trifluoromethyl)pyrimidine?
2-[(5-bromo-2-fluorophenyl)methylsulfanyl]-4-(trifluoromethyl)pyrimidine has a molecular weight of 367.17 g/mol, XLogP of 4.69, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2-fluorophenyl)methylsulfanyl]-4-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 60593655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).