5-(bromomethyl)-2-(4-chlorophenyl)-4-(trifluoromethyl)pyrimidine

C12H7BrClF3N2 — CID 114205628

IUPAC5-(bromomethyl)-2-(4-chlorophenyl)-4-(trifluoromethyl)pyrimidine
SMILESFC(F)(F)c1nc(-c2ccc(Cl)cc2)ncc1CBr
InChIInChI=1S/C12H7BrClF3N2/c13-5-8-6-18-11(19-10(8)12(15,16)17)7-1-3-9(14)4-2-7/h1-4,6H,5H2
InChIKeyIDTGLFHKKYCSEM-UHFFFAOYSA-N
MW351.55 g/mol
LogP4.71
Rot. Bonds2

About 5-(bromomethyl)-2-(4-chlorophenyl)-4-(trifluoromethyl)pyrimidine

5-(bromomethyl)-2-(4-chlorophenyl)-4-(trifluoromethyl)pyrimidine (PubChem CID 114205628) has the molecular formula C12H7BrClF3N2 and a molecular weight of 351.55 g/mol. Its IUPAC name is 5-(bromomethyl)-2-(4-chlorophenyl)-4-(trifluoromethyl)pyrimidine.

Molecular Properties

Compound Name5-(bromomethyl)-2-(4-chlorophenyl)-4-(trifluoromethyl)pyrimidine
PubChem CID114205628
Molecular FormulaC12H7BrClF3N2
Molecular Weight351.55 g/mol
Exact Mass349.94
IUPAC Name5-(bromomethyl)-2-(4-chlorophenyl)-4-(trifluoromethyl)pyrimidine
SMILESFC(F)(F)c1nc(-c2ccc(Cl)cc2)ncc1CBr
InChIInChI=1S/C12H7BrClF3N2/c13-5-8-6-18-11(19-10(8)12(15,16)17)7-1-3-9(14)4-2-7/h1-4,6H,5H2
InChIKeyIDTGLFHKKYCSEM-UHFFFAOYSA-N
XLogP4.71
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.55
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(4-chlorophenyl)-4-(trifluoromethyl)pyrimidine?
The IUPAC name of 5-(bromomethyl)-2-(4-chlorophenyl)-4-(trifluoromethyl)pyrimidine (CID 114205628) is 5-(bromomethyl)-2-(4-chlorophenyl)-4-(trifluoromethyl)pyrimidine.
What is the SMILES notation for 5-(bromomethyl)-2-(4-chlorophenyl)-4-(trifluoromethyl)pyrimidine?
The canonical SMILES for 5-(bromomethyl)-2-(4-chlorophenyl)-4-(trifluoromethyl)pyrimidine is FC(F)(F)c1nc(-c2ccc(Cl)cc2)ncc1CBr.
What is the InChIKey of 5-(bromomethyl)-2-(4-chlorophenyl)-4-(trifluoromethyl)pyrimidine?
The InChIKey is IDTGLFHKKYCSEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7BrClF3N2/c13-5-8-6-18-11(19-10(8)12(15,16)17)7-1-3-9(14)4-2-7/h1-4,6H,5H2.
What are the key properties of 5-(bromomethyl)-2-(4-chlorophenyl)-4-(trifluoromethyl)pyrimidine?
5-(bromomethyl)-2-(4-chlorophenyl)-4-(trifluoromethyl)pyrimidine has a molecular weight of 351.55 g/mol, XLogP of 4.71, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(bromomethyl)-2-(4-chlorophenyl)-4-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 114205628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).