2-[1-bromo-2-[4-(trifluoromethyl)phenyl]ethyl]pyrimidine

C13H10BrF3N2 — CID 114552962

IUPAC2-[1-bromo-2-[4-(trifluoromethyl)phenyl]ethyl]pyrimidine
SMILESFC(F)(F)c1ccc(CC(Br)c2ncccn2)cc1
InChIInChI=1S/C13H10BrF3N2/c14-11(12-18-6-1-7-19-12)8-9-2-4-10(5-3-9)13(15,16)17/h1-7,11H,8H2
InChIKeyJSWIUXZPRVPXLO-UHFFFAOYSA-N
MW331.14 g/mol
LogP4.17
Rot. Bonds3

About 2-[1-bromo-2-[4-(trifluoromethyl)phenyl]ethyl]pyrimidine

2-[1-bromo-2-[4-(trifluoromethyl)phenyl]ethyl]pyrimidine (PubChem CID 114552962) has the molecular formula C13H10BrF3N2 and a molecular weight of 331.14 g/mol. Its IUPAC name is 2-[1-bromo-2-[4-(trifluoromethyl)phenyl]ethyl]pyrimidine.

Molecular Properties

Compound Name2-[1-bromo-2-[4-(trifluoromethyl)phenyl]ethyl]pyrimidine
PubChem CID114552962
Molecular FormulaC13H10BrF3N2
Molecular Weight331.14 g/mol
Exact Mass330.00
IUPAC Name2-[1-bromo-2-[4-(trifluoromethyl)phenyl]ethyl]pyrimidine
SMILESFC(F)(F)c1ccc(CC(Br)c2ncccn2)cc1
InChIInChI=1S/C13H10BrF3N2/c14-11(12-18-6-1-7-19-12)8-9-2-4-10(5-3-9)13(15,16)17/h1-7,11H,8H2
InChIKeyJSWIUXZPRVPXLO-UHFFFAOYSA-N
XLogP4.17
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.14
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1,3-dibromo-5-[1-bromo-2-[4-(trifluoromethyl)phenyl]ethyl]benzene
CID 107981106
2-[1-bromo-2-[4-(trifluoromethyl)phenyl]ethyl]-1-chloro-3-fluorobenzene
CID 63531404
2-bromo-5-[1-bromo-2-[4-(trifluoromethyl)phenyl]ethyl]furan
CID 63530053
3-[1-bromo-2-[4-(trifluoromethyl)phenyl]ethyl]-2,4,5-trimethylfuran
CID 65152402
2-[1-bromo-2-[4-(trifluoromethyl)phenyl]ethyl]-1,4-dichlorobenzene
CID 63444582
2-bromo-1-[1-bromo-2-[4-(trifluoromethyl)phenyl]ethyl]-4-fluorobenzene
CID 63531747
1-[1-bromo-2-[4-(trifluoromethyl)phenyl]ethyl]-4-chloro-2-fluorobenzene
CID 63531749
2-bromo-3-[4-(trifluoromethyl)phenyl]propanamide
CID 75480705
4-[1-bromo-2-[4-(trifluoromethyl)phenyl]ethyl]-1-chloro-2-fluorobenzene
CID 107993438
4-[1-bromo-2-[4-(trifluoromethyl)phenyl]ethyl]-2-fluoro-1-methylbenzene
CID 63530732
2-(2-bromo-2-phenylethyl)-5-(trifluoromethyl)pyridine
CID 55162997
1-(2-bromo-3-cyclopropylpropyl)-4-(trifluoromethyl)benzene
CID 55224852

Frequently Asked Questions

What is the IUPAC name of 2-[1-bromo-2-[4-(trifluoromethyl)phenyl]ethyl]pyrimidine?
The IUPAC name of 2-[1-bromo-2-[4-(trifluoromethyl)phenyl]ethyl]pyrimidine (CID 114552962) is 2-[1-bromo-2-[4-(trifluoromethyl)phenyl]ethyl]pyrimidine.
What is the SMILES notation for 2-[1-bromo-2-[4-(trifluoromethyl)phenyl]ethyl]pyrimidine?
The canonical SMILES for 2-[1-bromo-2-[4-(trifluoromethyl)phenyl]ethyl]pyrimidine is FC(F)(F)c1ccc(CC(Br)c2ncccn2)cc1.
What is the InChIKey of 2-[1-bromo-2-[4-(trifluoromethyl)phenyl]ethyl]pyrimidine?
The InChIKey is JSWIUXZPRVPXLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrF3N2/c14-11(12-18-6-1-7-19-12)8-9-2-4-10(5-3-9)13(15,16)17/h1-7,11H,8H2.
What are the key properties of 2-[1-bromo-2-[4-(trifluoromethyl)phenyl]ethyl]pyrimidine?
2-[1-bromo-2-[4-(trifluoromethyl)phenyl]ethyl]pyrimidine has a molecular weight of 331.14 g/mol, XLogP of 4.17, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-bromo-2-[4-(trifluoromethyl)phenyl]ethyl]pyrimidine is sourced from PubChem (CID 114552962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).