2-[4-bromo-2-(trifluoromethyl)phenyl]-4-(chloromethyl)pyrimidine

C12H7BrClF3N2 — CID 62746869

IUPAC2-[4-bromo-2-(trifluoromethyl)phenyl]-4-(chloromethyl)pyrimidine
SMILESFC(F)(F)c1cc(Br)ccc1-c1nccc(CCl)n1
InChIInChI=1S/C12H7BrClF3N2/c13-7-1-2-9(10(5-7)12(15,16)17)11-18-4-3-8(6-14)19-11/h1-5H,6H2
InChIKeyFJMTYZRBMJKBPW-UHFFFAOYSA-N
MW351.55 g/mol
LogP4.66
Rot. Bonds2

About 2-[4-bromo-2-(trifluoromethyl)phenyl]-4-(chloromethyl)pyrimidine

2-[4-bromo-2-(trifluoromethyl)phenyl]-4-(chloromethyl)pyrimidine (PubChem CID 62746869) has the molecular formula C12H7BrClF3N2 and a molecular weight of 351.55 g/mol. Its IUPAC name is 2-[4-bromo-2-(trifluoromethyl)phenyl]-4-(chloromethyl)pyrimidine.

Molecular Properties

Compound Name2-[4-bromo-2-(trifluoromethyl)phenyl]-4-(chloromethyl)pyrimidine
PubChem CID62746869
Molecular FormulaC12H7BrClF3N2
Molecular Weight351.55 g/mol
Exact Mass349.94
IUPAC Name2-[4-bromo-2-(trifluoromethyl)phenyl]-4-(chloromethyl)pyrimidine
SMILESFC(F)(F)c1cc(Br)ccc1-c1nccc(CCl)n1
InChIInChI=1S/C12H7BrClF3N2/c13-7-1-2-9(10(5-7)12(15,16)17)11-18-4-3-8(6-14)19-11/h1-5H,6H2
InChIKeyFJMTYZRBMJKBPW-UHFFFAOYSA-N
XLogP4.66
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 ≤ 54.66
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 2-[4-bromo-2-(trifluoromethyl)phenyl]-4-(chloromethyl)pyrimidine?
The IUPAC name of 2-[4-bromo-2-(trifluoromethyl)phenyl]-4-(chloromethyl)pyrimidine (CID 62746869) is 2-[4-bromo-2-(trifluoromethyl)phenyl]-4-(chloromethyl)pyrimidine.
What is the SMILES notation for 2-[4-bromo-2-(trifluoromethyl)phenyl]-4-(chloromethyl)pyrimidine?
The canonical SMILES for 2-[4-bromo-2-(trifluoromethyl)phenyl]-4-(chloromethyl)pyrimidine is FC(F)(F)c1cc(Br)ccc1-c1nccc(CCl)n1.
What is the InChIKey of 2-[4-bromo-2-(trifluoromethyl)phenyl]-4-(chloromethyl)pyrimidine?
The InChIKey is FJMTYZRBMJKBPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7BrClF3N2/c13-7-1-2-9(10(5-7)12(15,16)17)11-18-4-3-8(6-14)19-11/h1-5H,6H2.
What are the key properties of 2-[4-bromo-2-(trifluoromethyl)phenyl]-4-(chloromethyl)pyrimidine?
2-[4-bromo-2-(trifluoromethyl)phenyl]-4-(chloromethyl)pyrimidine has a molecular weight of 351.55 g/mol, XLogP of 4.66, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-bromo-2-(trifluoromethyl)phenyl]-4-(chloromethyl)pyrimidine is sourced from PubChem (CID 62746869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).