5-(bromomethyl)-2-(thian-2-yl)-4-(trifluoromethyl)pyrimidine

C11H12BrF3N2S — CID 114205634

IUPAC5-(bromomethyl)-2-(thian-2-yl)-4-(trifluoromethyl)pyrimidine
SMILESFC(F)(F)c1nc(C2CCCCS2)ncc1CBr
InChIInChI=1S/C11H12BrF3N2S/c12-5-7-6-16-10(8-3-1-2-4-18-8)17-9(7)11(13,14)15/h6,8H,1-5H2
InChIKeyQEBNKGUOIIBVHF-UHFFFAOYSA-N
MW341.20 g/mol
LogP4.35
Rot. Bonds2

About 5-(bromomethyl)-2-(thian-2-yl)-4-(trifluoromethyl)pyrimidine

5-(bromomethyl)-2-(thian-2-yl)-4-(trifluoromethyl)pyrimidine (PubChem CID 114205634) has the molecular formula C11H12BrF3N2S and a molecular weight of 341.20 g/mol. Its IUPAC name is 5-(bromomethyl)-2-(thian-2-yl)-4-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name5-(bromomethyl)-2-(thian-2-yl)-4-(trifluoromethyl)pyrimidine
PubChem CID114205634
Molecular FormulaC11H12BrF3N2S
Molecular Weight341.20 g/mol
Exact Mass339.99
IUPAC Name5-(bromomethyl)-2-(thian-2-yl)-4-(trifluoromethyl)pyrimidine
SMILESFC(F)(F)c1nc(C2CCCCS2)ncc1CBr
InChIInChI=1S/C11H12BrF3N2S/c12-5-7-6-16-10(8-3-1-2-4-18-8)17-9(7)11(13,14)15/h6,8H,1-5H2
InChIKeyQEBNKGUOIIBVHF-UHFFFAOYSA-N
XLogP4.35
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.20
LogP ≤ 54.35
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 5-(bromomethyl)-2-(thian-2-yl)-4-(trifluoromethyl)pyrimidine?
The IUPAC name of 5-(bromomethyl)-2-(thian-2-yl)-4-(trifluoromethyl)pyrimidine (CID 114205634) is 5-(bromomethyl)-2-(thian-2-yl)-4-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 5-(bromomethyl)-2-(thian-2-yl)-4-(trifluoromethyl)pyrimidine?
The canonical SMILES for 5-(bromomethyl)-2-(thian-2-yl)-4-(trifluoromethyl)pyrimidine is FC(F)(F)c1nc(C2CCCCS2)ncc1CBr.
What is the InChIKey of 5-(bromomethyl)-2-(thian-2-yl)-4-(trifluoromethyl)pyrimidine?
The InChIKey is QEBNKGUOIIBVHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrF3N2S/c12-5-7-6-16-10(8-3-1-2-4-18-8)17-9(7)11(13,14)15/h6,8H,1-5H2.
What are the key properties of 5-(bromomethyl)-2-(thian-2-yl)-4-(trifluoromethyl)pyrimidine?
5-(bromomethyl)-2-(thian-2-yl)-4-(trifluoromethyl)pyrimidine has a molecular weight of 341.20 g/mol, XLogP of 4.35, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(bromomethyl)-2-(thian-2-yl)-4-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 114205634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).