2-(2-bromo-3,3,3-trifluoropropyl)sulfanyl-4-methylpyrimidine

C8H8BrF3N2S — CID 64757135

IUPAC2-(2-bromo-3,3,3-trifluoropropyl)sulfanyl-4-methylpyrimidine
SMILESCc1ccnc(SCC(Br)C(F)(F)F)n1
InChIInChI=1S/C8H8BrF3N2S/c1-5-2-3-13-7(14-5)15-4-6(9)8(10,11)12/h2-3,6H,4H2,1H3
InChIKeyHFVSEXCNPKEKJR-UHFFFAOYSA-N
MW301.13 g/mol
LogP3.20
Rot. Bonds3

About 2-(2-bromo-3,3,3-trifluoropropyl)sulfanyl-4-methylpyrimidine

2-(2-bromo-3,3,3-trifluoropropyl)sulfanyl-4-methylpyrimidine (PubChem CID 64757135) 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-4-methylpyrimidine.

Molecular Properties

Compound Name2-(2-bromo-3,3,3-trifluoropropyl)sulfanyl-4-methylpyrimidine
PubChem CID64757135
Molecular FormulaC8H8BrF3N2S
Molecular Weight301.13 g/mol
Exact Mass299.95
IUPAC Name2-(2-bromo-3,3,3-trifluoropropyl)sulfanyl-4-methylpyrimidine
SMILESCc1ccnc(SCC(Br)C(F)(F)F)n1
InChIInChI=1S/C8H8BrF3N2S/c1-5-2-3-13-7(14-5)15-4-6(9)8(10,11)12/h2-3,6H,4H2,1H3
InChIKeyHFVSEXCNPKEKJR-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'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-3,3,3-trifluoropropyl)sulfanyl-4-methylpyrimidine?
The IUPAC name of 2-(2-bromo-3,3,3-trifluoropropyl)sulfanyl-4-methylpyrimidine (CID 64757135) is 2-(2-bromo-3,3,3-trifluoropropyl)sulfanyl-4-methylpyrimidine.
What is the SMILES notation for 2-(2-bromo-3,3,3-trifluoropropyl)sulfanyl-4-methylpyrimidine?
The canonical SMILES for 2-(2-bromo-3,3,3-trifluoropropyl)sulfanyl-4-methylpyrimidine is Cc1ccnc(SCC(Br)C(F)(F)F)n1.
What is the InChIKey of 2-(2-bromo-3,3,3-trifluoropropyl)sulfanyl-4-methylpyrimidine?
The InChIKey is HFVSEXCNPKEKJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BrF3N2S/c1-5-2-3-13-7(14-5)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-4-methylpyrimidine?
2-(2-bromo-3,3,3-trifluoropropyl)sulfanyl-4-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-4-methylpyrimidine is sourced from PubChem (CID 64757135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).